(4R)-4-[(4E)-2-hydroxy-6-methylhept-4-en-2-yl]cyclohex-1-ene-1-carboxylic acid

• ChemBase编号: 304210
• 分子式: C15H24O3
• 平均质量: 252.34926
• 单一同位素质量: 252.17254463
• SMILES: C1C(=CC[C@@H](C1)C(C/C=C/C(C)C)(C)O)C(=O)O
• Canonical SMILES: CC(/C=C/CC([C@@H]1CCC(=CC1)C(=O)O)(O)C)C
• InChI: InChI=1S/C15H24O3/c1-11(2)5-4-10-15(3,18)13-8-6-12(7-9-13)14(16)17/h4-6,11,13,18H,7-10H2,1-3H3,(H,16,17)/b5-4+/t13-,15?/m0/s1
• InChIKey: GQGLZOOVDFPNCP-KLTRHITRSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(4E)-2-hydroxy-6-methylhept-4-en-2-yl]cyclohex-1-ene-1-carboxylic acid
• IUPAC传统名: (4R)-4-[(4E)-2-hydroxy-6-methylhept-4-en-2-yl]cyclohex-1-ene-1-carboxylic acid
• 别名: 7-Hydroxy-2,9-bisaboladien-15-oic acid; BBP00322

理论计算性质

• Acid pKa: 4.6965923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2812934
• LogD (pH = 7.4): 0.50346494
• Log P: 3.147316
• 摩尔折射率: 74.1713 cm^3
• 极化性: 28.27356 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil