ethyl 2-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-ene-1-carboxylate

• ChemBase编号: 119105
• 分子式: C13H20O3
• 平均质量: 224.2961
• 单一同位素质量: 224.1412445
• SMILES: C1(=CC(=O)CC(C1C(=O)OCC)C(C)C)C
• Canonical SMILES: CCOC(=O)C1C(CC(=O)C=C1C)C(C)C
• InChI: InChI=1S/C13H20O3/c1-5-16-13(15)12-9(4)6-10(14)7-11(12)8(2)3/h6,8,11-12H,5,7H2,1-4H3
• InChIKey: QBMOPULUXAKJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-4-oxo-6-(propan-2-yl)cyclohex-2-ene-1-carboxylate
• IUPAC传统名: ethyl 6-isopropyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• 别名: ethyl 6-isopropyl-2-methyl-4-oxocyclohex-2-enecarboxylate

登记号

• PubChem SID: 162107310
• PubChem CID: 91120

理论计算性质

• Acid pKa: 17.414948
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7067657
• LogD (pH = 7.4): 2.7067657
• Log P: 2.4734323
• 摩尔折射率: 63.0785 cm^3
• 极化性: 24.543266 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds