4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylcyclohexan-1-one

• ChemBase编号: 119664
• 分子式: C15H24O
• 平均质量: 220.35046
• 单一同位素质量: 220.18271539
• SMILES: C1(C2C3CC(C2)CC3)CC(C(=O)C(C1)C)C
• Canonical SMILES: O=C1C(C)CC(CC1C)C1CC2CC1CC2
• InChI: InChI=1S/C15H24O/c1-9-5-13(6-10(2)15(9)16)14-8-11-3-4-12(14)7-11/h9-14H,3-8H2,1-2H3
• InChIKey: RFIRDPUJDHCPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylcyclohexan-1-one
• IUPAC传统名: 4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylcyclohexan-1-one
• 别名: 4-(bicyclo[2.2.1]heptan-2-yl)-2,6-dimethylcyclohexanone

登记号

• PubChem SID: 162107846
• PubChem CID: 4890717

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1284976
• LogD (pH = 7.4): 4.1284976
• Log P: 4.1284976
• 摩尔折射率: 65.7894 cm^3
• 极化性: 26.251266 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true