(9Z)-2-hydroxy-17-oxooctadec-9-enoic acid

• ChemBase编号: 171021
• 分子式: C18H32O4
• 平均质量: 312.44428
• 单一同位素质量: 312.2300595
• SMILES: C(CCCCC/C=C\CCCCCCC(C(=O)O)O)C(=O)C
• Canonical SMILES: CC(=O)CCCCCC/C=C\CCCCCCC(C(=O)O)O
• InChI: InChI=1S/C18H32O4/c1-16(19)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(20)18(21)22/h2-3,17,20H,4-15H2,1H3,(H,21,22)/b3-2-
• InChIKey: NYSHLUUKQNYIFM-IHWYPQMZSA-N

名称和登记号

名称

• IUPAC标准名: (9Z)-2-hydroxy-17-oxooctadec-9-enoic acid
• IUPAC传统名: (9Z)-2-hydroxy-17-oxooctadec-9-enoic acid
• 别名: (cis-9)-2-Hydroxy-17-oxo-octadecenoic Acid

登记号

• CAS号: 1159977-44-2
• PubChem SID: 164226931
• PubChem CID: 46781849

理论计算性质

• Acid pKa: 4.2864084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2402723
• LogD (pH = 7.4): 1.5047005
• Log P: 4.4775476
• 摩尔折射率: 89.5099 cm^3
• 极化性: 34.844402 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H948870

A fatty acid as agent for lowering blood pressure.