2-chloro-3-hydroxy(2H5)propyl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase编号: 172316
• 分子式: C21H37ClO3
• 平均质量: 372.96968
• 单一同位素质量: 372.24312272
• SMILES: C(C(CO)Cl)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)Cl
• InChI: InChI=1S/C21H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(22)18-23/h6-7,9-10,20,23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
• InChIKey: SRSUTXLNFKKIPX-HZJYTTRNSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-hydroxy(^2H₅)propyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC传统名: 2-chloro-3-hydroxy(^2H₅)propyl (9Z,12Z)-octadeca-9,12-dienoate
• 别名: (9Z,12Z)-9,12-Octadecadienoic Acid 2-Chloro-3-hydroxypropyl-d5 Ester; 2-Chloro-1,3-propanediol-d5 1-Linoleate; rac-1-Linoleoyl-2-chloropropanediol-d5

登记号

• PubChem SID: 164228226
• PubChem CID: 71749800

理论计算性质

• Acid pKa: 14.392312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.601926
• LogD (pH = 7.4): 6.601926
• Log P: 6.601926
• 摩尔折射率: 108.5937 cm^3
• 极化性: 42.120884 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - L467792

Labelled rac-1-Linoleoyl-2-chloropropanediol (L467790). New lipids in food protein hydrolyzates.