1,3-bis({[(9E,12R)-12-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9E,12R)-12-hydroxyoctadec-9-enoate

• ChemBase编号: 130497
• 分子式: C57H104O9
• 平均质量: 933.43026
• 单一同位素质量: 932.76803491
• SMILES: O=C(CCCCCCC/C=C/C[C@H](O)CCCCCC)OCC(OC(=O)CCCCCCC/C=C/C[C@H](O)CCCCCC)COC(=O)CCCCCCC/C=C/C[C@H](O)CCCCCC
• Canonical SMILES: CCCCCC[C@H](C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C[C@@H](CCCCCC)O)COC(=O)CCCCCCC/C=C/C[C@@H](CCCCCC)O)O
• InChI: InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25+,35-26+,36-27+/t51-,52-,53-/m1/s1
• InChIKey: ZEMPKEQAKRGZGQ-ZGLPUVAXSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis({[(9E,12R)-12-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9E,12R)-12-hydroxyoctadec-9-enoate
• IUPAC传统名: 1,3-bis({[(9E,12R)-12-hydroxyoctadec-9-enoyl]oxy})propan-2-yl (9E,12R)-12-hydroxyoctadec-9-enoate
• 别名: Glycerin triricinoleate; Glycerol triricinoleate; Glyceryl triricinoleate; Ricinoleic acid triglyceride; Ricinoleic triglyceride; Triricinolein; Ricinolein

登记号

• CAS号: 2540-54-7
• EC号: 219-817-0
• PubChem SID: 162224776
• PubChem CID: 71308312; 11764524
• Chemspider ID: 9939216
• 维基百科标题: Ricinolein

理论计算性质

• Acid pKa: 18.401257
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 16.345638
• LogD (pH = 7.4): 16.345638
• Log P: 16.345638
• 摩尔折射率: 277.2546 cm^3
• 极化性: 109.14561 Å^3
• 极化表面积: 139.59 Å^2
• 可自由旋转的化学键: 53
• 里宾斯基五规则: false