2-((Z)-Heptadec-8-en-11-ynyl)-4,4-dimethyl-4,5-dihydro-oxazole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 英文名称: 2-((Z)-Heptadec-8-en-11-ynyl)-4,4-dimethyl-4,5-dihydro-oxazole
• 英文别名: Octadeca-9-en-12-ynoic acid, DMOX derivative；2-[(Z)-heptadec-8-en-11-ynyl]-4,4-dimethyl-5H-1,3-oxazole
• 化学式: C₂₂H₃₇NO
• 分子量: 331.542
• InChiKey: UOPCUFSJDVIUGG-QXMHVHEDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  24
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  21.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  (Z)-十八碳-9-烯-12-炔酸 在 草酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 2-((Z)-Heptadec-8-en-11-ynyl)-4,4-dimethyl-4,5-dihydro-oxazole
  参考文献：
  名称：

  Mass spectrometry of fatty acids with methylene-interrupted ene-yne systems

  摘要：

  When crepenynic acid and octadec-14-yn-17-enoic acid were converted to 4,4-dimethyloxazoline (DMOX) derivatives by the usual procedure. considerable isomerization occurred. The former was converted in part to 7-(5-pentyl-cyclohexadienyl)-heptadecanoate, as was confirmed by mass spectrometry, including preparation of a Diels-Alder adduct with 4-methyl-1,2,4-triazoline-3,5-dione. A mild procedure for preparation of dimethyloxazoline derivatives was therefore developed that did not cause such artefact formation. The mass spectra of the dimethyloxazoline and picolinyl ester derivatives of the two acids are described. (C) 1998 Elsevier Science Ireland Ltd. All rights reserved.

  DOI：

  10.1016/s0009-3084(98)00016-4

文献信息

• Mass spectrometry of fatty acids with methylene-interrupted ene-yne systems
  作者：William W Christie

  DOI：10.1016/s0009-3084(98)00016-4

  日期：1998.7

  When crepenynic acid and octadec-14-yn-17-enoic acid were converted to 4,4-dimethyloxazoline (DMOX) derivatives by the usual procedure. considerable isomerization occurred. The former was converted in part to 7-(5-pentyl-cyclohexadienyl)-heptadecanoate, as was confirmed by mass spectrometry, including preparation of a Diels-Alder adduct with 4-methyl-1,2,4-triazoline-3,5-dione. A mild procedure for preparation of dimethyloxazoline derivatives was therefore developed that did not cause such artefact formation. The mass spectra of the dimethyloxazoline and picolinyl ester derivatives of the two acids are described. (C) 1998 Elsevier Science Ireland Ltd. All rights reserved.