(E)-4-oxo-2-heptendioic acid | 502-51-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: (E)-4-oxo-2-heptendioic acid
• 英文别名: 4-oxo-hept-2-enedioic acid；4-oxo-hept-2t-enedioic acid；4-Oxo-hept-2t-endisaeure；(E)-4-oxohept-2-enedioic acid
• CAS: 502-51-2
• 化学式: C₇H₈O₅
• 分子量: 172.138
• InChiKey: GUDPJVGXMNOZGQ-HNQUOIGGSA-N

物化性质

• 熔点：
  185 °C
• 沸点：
  434.1±30.0 °C(Predicted)
• 密度：
  1.387±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  91.7
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2918300090

反应信息

• 作为反应物：
  描述：

  甲醇 、 (E)-4-oxo-2-heptendioic acid 在 硫酸 作用下， 生成 4-Oxo-5-heptendisaeure-dimethylester
  参考文献：
  名称：

  Using High Hydraulic Conductivity Nodes to Simulate Seepage Lakes

  摘要：

  AbstractIn a typical ground water flow model, lakes are represented by specified head nodes requiring that lake levels be known a priori. To remove this limitation, previous researchers assigned high hydraulic conductivity (K) values to nodes that represent a lake, under the assumption that the simulated head at the nodes in the high‐K zone accurately reflects lake level. The solution should also produce a constant water level across the lake. We developed a model of a simple hypothetical ground water/lake system to test whether solutions using high‐K lake nodes are sensitive to the value of K selected to represent the lake. Results show that the larger the contrast between the K of the aquifer and the K of the lake nodes, the smaller the error tolerance required for the solution to converge. For our test problem, a contrast of three orders of magnitude produced a head difference across the lake of 0.005 m under a regional gradient of the order of 10−3 m/m, while a contrast of four orders of magnitude produced a head difference of 0.001 m. The high‐K method was then used to simulate lake levels in Pretty Lake, Wisconsin. Results for both the hypothetical system and the application to Pretty Lake compared favorably with results using a lake package developed for MODFLOW (Merritt and Konikow 2000). While our results demonstrate that the high‐K method accurately simulates lake levels, this method has more cumbersome postprocessing and longer run times than the same problem simulated using the lake package.

  DOI：

  10.1111/j.1745-6584.2002.tb02496.x
• 作为产物：
  描述：

  1,4-pentadien-3-oxo-1,5-dicarboxylic acid 在 kieselguhr 、 乙醇 、 钯 、 溶剂黄146 作用下， 生成 (E)-4-oxo-2-heptendioic acid
  参考文献：
  名称：

  Generating MODFLOW Grids from Boundary Representation Solid Models

  摘要：

  AbstractComplex stratigraphy can be difficult to simulate in MODFLOW models. MODFLOW uses a structured grid that requires that each grid layer be continuous throughout the model domain. This makes it difficult to explicitly represent common features such as pinchouts and embedded seams in a MODFLOW model. In this paper, we describe a method for automatically generating MODFLOW‐compatible grids from boundary‐representation solid models. Solid models are data structures developed originally for computer‐aided design applications that define the geometry of three‐dimensional objects. Solid models can be used to represent arbitrarily complex stratigraphy. The elevations defined by the solids are then extracted from the solids in a manner that preserves the continuous‐layer requirement imposed by MODFLOW. Two basic approaches are described: The first method adjusts the MODFLOW grid dimensions (layer elevations) to fit the solid model boundaries, and the second method creates a regular MODFLOW grid and adjusts the material properties to match the changes in stratigraphy. One of the main benefits of using solid models to define stratigraphy for MODFLOW models is that it provides a grid‐independent definition of the layer elevations that can be used to immediately re‐create the MODFLOW grid geometry after any change to the grid resolution.

  DOI：

  10.1111/j.1745-6584.2002.tb02504.x

文献信息

• Irreversible inhibition of dihydrodipicolinate synthase by 4-oxo-heptenedioic acid analogues
  作者：Berin A. Boughton、Michael D.W. Griffin、Paul A. O’Donnell、Renwick C.J. Dobson、Matthew A. Perugini、Juliet A. Gerrard、Craig A. Hutton

  DOI：10.1016/j.bmc.2008.10.026

  日期：2008.12

  We report the synthesis of (2E,5E)-4-oxoheptadienedioic acid and (2E)-4-oxoheptenedioic acid and evaluation of both diester and diacid analogues as inhibitors of bacterial dihydrodipicolinate synthase. Enzyme kinetic studies allowed the determination of second-order rate constants of inactivation; and substrate co-incubation studies have shown the inhibitors act at the active-site. Mass spectrometric

  我们报告了（2E，5E）-4-氧庚二烯二酸和（2E）-4-氧庚二烯酸的合成以及作为细菌二氢二吡啶甲酸酯合酶抑制剂的二酯和二酸类似物的评价。酶动力学研究可以确定失活的二级速率常数。底物共孵育研究表明，抑制剂在活性位点起作用。质谱分析进一步探索了酶-抑制剂的相互作用并确定了酶烷基化的位点。
• Fragmentation of β-Hydroxy Hydroperoxides
  作者：Xiaodong Gu、Wujuan Zhang、Robert G. Salomon

  DOI：10.1021/jo201910g

  日期：2012.2.3

  A β-hydroxy hydroperoxide was obtained through base-catalyzed disproportionation of a hydroperoxy endoperoxide available by singlet oxygenation of cyclohepta-1,4-diene. Vitamins E and C induce fragmentation of this β-hydroxy hydroperoxide generating aldehydes, especially in the presence of redox active metal ions such as those present in vivo, e.g., under conditions of “iron overload”. This chemistry

  β-羟基氢过氧化物是通过碱催化歧化氢过氧内过氧化物获得的，该内过氧化物可通过环庚-1,4-二烯的单线态氧化获得。维生素 E 和 C 会诱导这种 β-羟基氢过氧化物的碎裂，生成醛，尤其是在存在氧化还原活性金属离子的情况下，例如体内存在的那些，例如在“铁过载”条件下。这种化学反应可能有助于多不饱和脂肪酰基的氧化裂解，产生类似的醛类，通过共价加合破坏蛋白质和 DNA，导致“氧化损伤”。
• Generating MODFLOW Grids from Boundary Representation Solid Models
  作者：Norman L. Jones、Trevor J. Budge、Alan M. Lemon、Alan K. Zundel

  DOI：10.1111/j.1745-6584.2002.tb02504.x

  日期：2002.3

  AbstractComplex stratigraphy can be difficult to simulate in MODFLOW models. MODFLOW uses a structured grid that requires that each grid layer be continuous throughout the model domain. This makes it difficult to explicitly represent common features such as pinchouts and embedded seams in a MODFLOW model. In this paper, we describe a method for automatically generating MODFLOW‐compatible grids from boundary‐representation solid models. Solid models are data structures developed originally for computer‐aided design applications that define the geometry of three‐dimensional objects. Solid models can be used to represent arbitrarily complex stratigraphy. The elevations defined by the solids are then extracted from the solids in a manner that preserves the continuous‐layer requirement imposed by MODFLOW. Two basic approaches are described: The first method adjusts the MODFLOW grid dimensions (layer elevations) to fit the solid model boundaries, and the second method creates a regular MODFLOW grid and adjusts the material properties to match the changes in stratigraphy. One of the main benefits of using solid models to define stratigraphy for MODFLOW models is that it provides a grid‐independent definition of the layer elevations that can be used to immediately re‐create the MODFLOW grid geometry after any change to the grid resolution.
• Using High Hydraulic Conductivity Nodes to Simulate Seepage Lakes
  作者：Mary P. Anderson、Randall J. Hunt、James T. Krohelski、Kuopo Chung

  DOI：10.1111/j.1745-6584.2002.tb02496.x

  日期：2002.3

  AbstractIn a typical ground water flow model, lakes are represented by specified head nodes requiring that lake levels be known a priori. To remove this limitation, previous researchers assigned high hydraulic conductivity (K) values to nodes that represent a lake, under the assumption that the simulated head at the nodes in the high‐K zone accurately reflects lake level. The solution should also produce a constant water level across the lake. We developed a model of a simple hypothetical ground water/lake system to test whether solutions using high‐K lake nodes are sensitive to the value of K selected to represent the lake. Results show that the larger the contrast between the K of the aquifer and the K of the lake nodes, the smaller the error tolerance required for the solution to converge. For our test problem, a contrast of three orders of magnitude produced a head difference across the lake of 0.005 m under a regional gradient of the order of 10−3 m/m, while a contrast of four orders of magnitude produced a head difference of 0.001 m. The high‐K method was then used to simulate lake levels in Pretty Lake, Wisconsin. Results for both the hypothetical system and the application to Pretty Lake compared favorably with results using a lake package developed for MODFLOW (Merritt and Konikow 2000). While our results demonstrate that the high‐K method accurately simulates lake levels, this method has more cumbersome postprocessing and longer run times than the same problem simulated using the lake package.