ethyl 6-(heptan-3-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

• ChemBase编号: 119615
• 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)C(CC)CCCC)C
• Canonical SMILES: CCCCC(C1CC(=O)C=C(C1C(=O)OCC)C)CC
• InChI: InChI=1S/C17H28O3/c1-5-8-9-13(6-2)15-11-14(18)10-12(4)16(15)17(19)20-7-3/h10,13,15-16H,5-9,11H2,1-4H3
• InChIKey: VOMWEKBBFUHRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-(heptan-3-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• IUPAC传统名: ethyl 6-(heptan-3-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• 别名: ethyl 6-(heptan-3-yl)-2-methyl-4-oxocyclohex-2-enecarboxylate

登记号

• PubChem SID: 162107840
• PubChem CID: 3094321

理论计算性质

• Acid pKa: 17.341373
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.48504
• LogD (pH = 7.4): 4.48504
• Log P: 4.251707
• 摩尔折射率: 81.4825 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: 8
• 里宾斯基五规则: true