ethyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate

• ChemBase编号: 182934
• 分子式: C14H22O3
• 平均质量: 238.32268
• 单一同位素质量: 238.15689456
• SMILES: C1(=CC(=O)CC(C1C(=O)OCC)CC(C)C)C
• Canonical SMILES: CCOC(=O)C1C(CC(C)C)CC(=O)C=C1C
• InChI: InChI=1S/C14H22O3/c1-5-17-14(16)13-10(4)7-12(15)8-11(13)6-9(2)3/h7,9,11,13H,5-6,8H2,1-4H3
• InChIKey: ISHAANVVWNKWPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
• IUPAC传统名: ethyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate

登记号

• PubChem SID: 164238844
• PubChem CID: 3811468

理论计算性质

• Acid pKa: 17.494804
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1513345
• LogD (pH = 7.4): 3.1513345
• Log P: 2.9180012
• 摩尔折射率: 67.6795 cm^3
• 极化性: 26.382631 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 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