2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoic acid

• ChemBase编号: 304181
• 分子式: C15H22O4
• 平均质量: 266.33278
• 单一同位素质量: 266.15180918
• SMILES: [C@@]1(C(=O)C[C@@H](CC1)C(=C)C(=O)O)(C)CCCC(=O)C
• Canonical SMILES: CC(=O)CCC[C@]1(C)CC[C@H](CC1=O)C(=C)C(=O)O
• InChI: InChI=1S/C15H22O4/c1-10(16)5-4-7-15(3)8-6-12(9-13(15)17)11(2)14(18)19/h12H,2,4-9H2,1,3H3,(H,18,19)/t12-,15-/m1/s1
• InChIKey: AVXBCBQYLOSKDO-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoic acid
• IUPAC传统名: 2-[(1R,4R)-4-methyl-3-oxo-4-(4-oxopentyl)cyclohexyl]prop-2-enoic acid
• 别名: BBP00287

理论计算性质

• Acid pKa: 4.729758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.955366
• LogD (pH = 7.4): 0.1780201
• Log P: 2.7929382
• 摩尔折射率: 71.5353 cm^3
• 极化性: 28.065271 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Solid