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

• ChemBase编号: 181198
• 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)OCC)CC)C
• Canonical SMILES: CC1=CC(=O)CC(C1C(=O)OCC)CC
• InChI: InChI=1S/C12H18O3/c1-4-9-7-10(13)6-8(3)11(9)12(14)15-5-2/h6,9,11H,4-5,7H2,1-3H3
• InChIKey: RWKYZCXJMNVELJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237108
• PubChem CID: 221293

理论计算性质

• Acid pKa: 17.565271
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4197466
• LogD (pH = 7.4): 2.4197466
• Log P: 2.1864133
• 摩尔折射率: 58.5299 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: 4
• 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: Derivatives & analogs of Natural Compounds