1-chloro-3-hydroxy(2H5)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

• ChemBase编号: 172314
• 分子式: C21H35ClO3
• 平均质量: 370.9538
• 单一同位素质量: 370.22747266
• SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C(CO)CCl
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCl)CO
• InChI: InChI=1S/C21H35ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h3-4,6-7,9-10,20,23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-
• InChIKey: YAOHGBOXDTYIHW-PDBXOOCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-3-hydroxy(^2H₅)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• IUPAC传统名: 1-chloro-3-hydroxy(^2H₅)propan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• 别名: (Z,Z,Z)-9,12,15-Octadecatrienoic Acid 3-Chloro-1-hydroxypropyl Ester-d5; 3-Chloro-1,2-propanediol 2-Linolenate-d5; rac 2-Linolenoyl-3-chloropropanediol-d5

登记号

• PubChem SID: 164228224
• PubChem CID: 71749798

理论计算性质

• Acid pKa: 14.613432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.240004
• LogD (pH = 7.4): 6.240004
• Log P: 6.240004
• 摩尔折射率: 109.7103 cm^3
• 极化性: 41.876545 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false