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

• ChemBase编号: 181638
• 分子式: C16H26O3
• 平均质量: 266.37584
• 单一同位素质量: 266.18819469
• SMILES: C1(=CC(=O)CC(C1C(=O)OCC)CCCCCC)C
• Canonical SMILES: CCCCCCC1CC(=O)C=C(C1C(=O)OCC)C
• InChI: InChI=1S/C16H26O3/c1-4-6-7-8-9-13-11-14(17)10-12(3)15(13)16(18)19-5-2/h10,13,15H,4-9,11H2,1-3H3
• InChIKey: DMEWCRDHMNIMEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237548
• PubChem CID: 3821761

理论计算性质

• Acid pKa: 17.526663
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1980214
• LogD (pH = 7.4): 4.1980214
• Log P: 3.964688
• 摩尔折射率: 76.9339 cm^3
• 极化性: 30.063887 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

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds