2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexan-1-one

• ChemBase编号: 119109
• 分子式: C13H24O
• 平均质量: 196.32906
• 单一同位素质量: 196.18271539
• SMILES: C1(C(C(C)C)(C)C)C(=O)CCC(C1)C
• Canonical SMILES: CC1CCC(=O)C(C1)C(C(C)C)(C)C
• InChI: InChI=1S/C13H24O/c1-9(2)13(4,5)11-8-10(3)6-7-12(11)14/h9-11H,6-8H2,1-5H3
• InChIKey: SXIUIPPKUPTKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexan-1-one
• IUPAC传统名: 2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexan-1-one
• 别名: 2-(2,3-dimethylbutan-2-yl)-4-methylcyclohexanone

登记号

• PubChem SID: 162107782
• PubChem CID: 3369482

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0814223
• LogD (pH = 7.4): 4.0814223
• Log P: 4.0814223
• 摩尔折射率: 60.1448 cm^3
• 极化性: 24.032774 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds