4-methyl-nonanedioic acid dimethyl ester | 7435-01-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 4-methyl-nonanedioic acid dimethyl ester
• 英文别名: 4-Methyl-nonandisaeure-dimethylester；3-Methyl-heptan-dicarbonsaeure-(1,7)-dimethylester；γ-Methyl-azelainsaezue-dimethylester；Dimethyl 4-methylnonanedioate
• CAS: 7435-01-0
• 化学式: C₁₂H₂₂O₄
• 分子量: 230.304
• InChiKey: GPCXQPSEBWBUAA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  16
• 可旋转键数：
  10
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-Methylen-azelainsaeure-dimethylester 在 镍 氢气 作用下， 生成 4-methyl-nonanedioic acid dimethyl ester
  参考文献：
  名称：

  Piacenti,F. et al., Gazzetta Chimica Italiana, 1968, vol. 98, p. 235 - 244

  摘要：

  DOI：

文献信息

• The Chemistry of Carbanions. XI. Michael Reactions with 2-Methylcyclopentanone and 2-Methylcyclohexanone^1a
  作者：Herbert O. House、Wendell L. Roelofs、Barry M. Trost

  DOI：10.1021/jo01341a002

  日期：1966.3
• Improving a Regional Model Using Reduced Complexity and Parameter Estimation
  作者：Victor A. Kelson、Randall J. Hunt、Henk M. Haitjema

  DOI：10.1111/j.1745-6584.2002.tb02498.x

  日期：2002.3

  AbstractThe availability of powerful desktop computers and graphical user interfaces for ground water flow models makes possible the construction of ever more complex models. A proposed copper‐zinc sulfide mine in northern Wisconsin offers a unique case in which the same hydrologic system has been modeled using a variety of techniques covering a wide range of sophistication and complexity. Early in the permitting process, simple numerical models were used to evaluate the necessary amount of water to be pumped from the mine, reductions in streamflow, and the drawdowns in the regional aquifer. More complex models have subsequently been used in an attempt to refine the predictions. Even after so much modeling effort, questions regarding the accuracy and reliability of the predictions remain.We have performed a new analysis of the proposed mine using the two‐dimensional analytic element code GFLOW coupled with the nonlinear parameter estimation code UCODE. The new model is parsimonious, containing fewer than 10 parameters, and covers a region several times larger in areal extent than any of the previous models. The model demonstrates the suitability of analytic element codes for use with parameter estimation codes. The simplified model results are similar to the more complex models; predicted mine inflows and UCODE‐derived 95% confidence intervals are consistent with the previous predictions. More important, the large areal extent of the model allowed us to examine hydrological features not included in the previous models, resulting in new insights about the effects that far‐field boundary conditions can have on near‐field model calibration and parameterization. In this case, the addition of surface water runoff into a lake in the headwaters of a stream while holding recharge constant moved a regional ground watershed divide and resulted in some of the added water being captured by the adjoining basin. Finally, a simple analytical solution was used to clarify the GFLOW model's prediction that, for a model that is properly calibrated for heads, regional drawdowns are relatively unaffected by the choice of aquifer properties, but that mine inflows are strongly affected. Paradoxically, by reducing model complexity, we have increased the understanding gained from the modeling effort.