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

• ChemBase编号: 119013
• 分子式: C17H28O3
• 平均质量: 280.40242
• 单一同位素质量: 280.20384476
• SMILES: C1(=CC(=O)CC(C1C(=O)OCC)CCCCCCC)C
• Canonical SMILES: CCCCCCCC1CC(=O)C=C(C1C(=O)OCC)C
• InChI: InChI=1S/C17H28O3/c1-4-6-7-8-9-10-14-12-15(18)11-13(3)16(14)17(19)20-5-2/h11,14,16H,4-10,12H2,1-3H3
• InChIKey: YCUJKPOBGRFMCA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107254
• PubChem CID: 3789200

理论计算性质

• Acid pKa: 17.526663
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.64259
• LogD (pH = 7.4): 4.64259
• Log P: 4.4092565
• 摩尔折射率: 81.5349 cm^3
• 极化性: 31.905514 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true