(1r,4r)-4-hydroxy-1-methylbicyclo[2.2.2]octan-2-one

• ChemBase编号: 799590
• 分子式: C9H14O2
• 平均质量: 154.20626
• 单一同位素质量: 154.09937969
• SMILES: [C@]12(CC[C@@](CC1=O)(CC2)O)C
• Canonical SMILES: O=C1C[C@]2(O)CC[C@@]1(C)CC2
• InChI: InChI=1S/C9H14O2/c1-8-2-4-9(11,5-3-8)6-7(8)10/h11H,2-6H2,1H3/t8-,9-
• InChIKey: RZVOELWTDCTKLK-KYZUINATSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
• IUPAC传统名: (1r,4r)-4-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
• 别名: (1r,4r)-4-hydroxy-1-methylbicyclo[2.2.2]octan-2-one

理论计算性质

• Acid pKa: 14.589114
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2511883
• LogD (pH = 7.4): 1.2511883
• Log P: 1.2511883
• 摩尔折射率: 41.5974 cm^3
• 极化性: 16.548769 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%