ethyl 6-butyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

• ChemBase编号: 181841
• 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)CCCC)C
• Canonical SMILES: CCCCC1CC(=O)C=C(C1C(=O)OCC)C
• InChI: InChI=1S/C14H22O3/c1-4-6-7-11-9-12(15)8-10(3)13(11)14(16)17-5-2/h8,11,13H,4-7,9H2,1-3H3
• InChIKey: BZLBWMNDZNYHDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237751
• PubChem CID: 3795257

理论计算性质

• Acid pKa: 17.526787
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.308884
• LogD (pH = 7.4): 3.308884
• Log P: 3.0755506
• 摩尔折射率: 67.7319 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: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (2:1)
• 分类: Rare Derivatives of Natural Compounds