(2H3)oxiran-2-yl(2H2)methyl (9Z)-octadec-9-enoate

• ChemBase编号: 169750
• 分子式: C21H38O3
• 平均质量: 338.52462
• 单一同位素质量: 338.28209508
• SMILES: C(=O)(OCC1OC1)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC1OC1
• InChI: InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-
• InChIKey: VWYIWOYBERNXLX-KTKRTIGZSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)oxiran-2-yl(^2H₂)methyl (9Z)-octadec-9-enoate
• IUPAC传统名: (^2H₃)oxiran-2-yl(^2H₂)methyl (9Z)-octadec-9-enoate
• 别名: (9Z)-9-Octadecenoic Acid 2-Oxiranylmethyl Ester-d5; Oleic Acid 2,3-Epoxypropyl Ester-d5; NSC 13542-d5; Oleic Acid Glycidyl Ester-d5; Glycidyl Oleate-d5

登记号

• PubChem SID: 162263882
• PubChem CID: 71317141

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.770959
• LogD (pH = 7.4): 6.770959
• Log P: 6.770959
• 摩尔折射率: 100.916 cm^3
• 极化性: 39.898647 Å^3
• 极化表面积: 38.83 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow Oil

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - G615932

Labelled Glycidyl Oleate. Used for preparation of Lysophosphatidic acid analogs as agonists of the edg2 lysophosphatidic acid receptor.

参考文献

• Lee, M., et al.: J. Biol. Chem., 271, 11272 (1996)
• Macrae, A., et al.: Mol. Brain Res., 42, 245 (1996)
• Hopper, D., et al.: J. Med. Chem., 42, 963 (1996)