(2Z,6Z,10Z)-6-[(acetyloxy)methyl]-12-hydroxy-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid

• ChemBase编号: 305891
• 分子式: C23H36O5
• 平均质量: 392.52894
• 单一同位素质量: 392.25627425
• SMILES: CC(C(=C)CC/C(=C/CC/C(=C/CC/C(=C\CO)/C)/COC(=O)C)/C(=O)O)C
• Canonical SMILES: OC/C=C(\CC/C=C(\COC(=O)C)/CC/C=C(\C(=O)O)/CCC(=C)C(C)C)/C
• InChI: InChI=1S/C23H36O5/c1-17(2)19(4)12-13-22(23(26)27)11-7-10-21(16-28-20(5)25)9-6-8-18(3)14-15-24/h9,11,14,17,24H,4,6-8,10,12-13,15-16H2,1-3,5H3,(H,26,27)/b18-14-,21-9-,22-11-
• InChIKey: HCPOFTBPAIEYSP-MJRPPOCMSA-N

名称和登记号

名称

• IUPAC标准名: (2Z,6Z,10Z)-6-[(acetyloxy)methyl]-12-hydroxy-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid
• IUPAC传统名: (2Z,6Z,10Z)-6-[(acetyloxy)methyl]-12-hydroxy-10-methyl-2-(4-methyl-3-methylidenepentyl)dodeca-2,6,10-trienoic acid
• 别名: BBP02531

理论计算性质

• Acid pKa: 4.7315073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6827312
• LogD (pH = 7.4): 1.9054266
• Log P: 4.5188117
• 摩尔折射率: 114.9068 cm^3
• 极化性: 44.01807 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil