(2E)-3-[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]prop-2-enoic acid | 1558031-95-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (2E)-3-[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]prop-2-enoic acid
• CAS: 1558031-95-0
• 化学式: C₁₂H₁₆O₂
• 分子量: 192.258
• InChiKey: JZEAYIJRCHWXTD-AYLMVEPYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.93
• 重原子数：
  14.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 (2E)-3-[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]prop-2-enoic acid 以65%的产率得到methyl (2E)-3-[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]prop-2-enoate
  参考文献：
  名称：

  NMR studies on [2+3] cycloaddition of nitrile oxides to cyclohexene derivatives

  摘要：

  Site selectivity, regioselectivity and stereoselectivity of [2+3] cycloaddition of 4-trifluoromethylbenzonitrile oxide to cyclohexene carboxylates substituted with alkenyl functions were examined. Site selectivity was correlated with electron charges of alkenyl carbon atoms. Structure of the products has been established by an extensive application of 2D H-1 and C-13 NMR spectroscopy and electrospray ionization mass spectrometry. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.12.035
• 作为产物：
  描述：

  丙二酸 、 (S)-(-)-紫苏醛 在 吗啉 、 吡啶 作用下， 以25%的产率得到(2E)-3-[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]prop-2-enoic acid
  参考文献：
  名称：

  NMR studies on [2+3] cycloaddition of nitrile oxides to cyclohexene derivatives

  摘要：

  Site selectivity, regioselectivity and stereoselectivity of [2+3] cycloaddition of 4-trifluoromethylbenzonitrile oxide to cyclohexene carboxylates substituted with alkenyl functions were examined. Site selectivity was correlated with electron charges of alkenyl carbon atoms. Structure of the products has been established by an extensive application of 2D H-1 and C-13 NMR spectroscopy and electrospray ionization mass spectrometry. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.12.035