(9Z)-2-hydroxy-2-methyloctadec-9-enoic acid

• ChemBase编号: 170831
• 分子式: C19H36O3
• 平均质量: 312.48734
• 单一同位素质量: 312.26644501
• SMILES: C(CCCCC/C=C\CCCCCCC(C(=O)O)(O)C)CC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCC(C(=O)O)(O)C
• InChI: InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2,22)18(20)21/h10-11,22H,3-9,12-17H2,1-2H3,(H,20,21)/b11-10-
• InChIKey: MMHLDKHVLCVJPB-KHPPLWFESA-N

名称和登记号

名称

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

登记号

• CAS号: 1159977-39-5
• PubChem SID: 164226741
• PubChem CID: 46781828

理论计算性质

• Acid pKa: 4.3029413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.123708
• LogD (pH = 7.4): 3.3846483
• Log P: 6.3454986
• 摩尔折射率: 93.6077 cm^3
• 极化性: 36.61261 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H947775

A fatty acid as agent for lowering blood pressure.