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

• ChemBase编号: 119039
• 分子式: C12H18O3
• 平均质量: 210.26952
• 单一同位素质量: 210.12559444
• SMILES: C1(=CC(=O)CC(C1C(=O)OC)C(C)C)C
• Canonical SMILES: COC(=O)C1C(=CC(=O)CC1C(C)C)C
• InChI: InChI=1S/C12H18O3/c1-7(2)10-6-9(13)5-8(3)11(10)12(14)15-4/h5,7,10-11H,6H2,1-4H3
• InChIKey: HSQPQEKBIHGLEZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107381
• PubChem CID: 3731308

理论计算性质

• Acid pKa: 17.41515
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3499577
• LogD (pH = 7.4): 2.3499577
• Log P: 2.1166244
• 摩尔折射率: 58.3299 cm^3
• 极化性: 22.704977 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true