methyl 5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase编号: 182694
• 分子式: C14H20O5
• 平均质量: 268.3056
• 单一同位素质量: 268.13107374
• SMILES: C1(=O)C(C(CC(=O)C1C(=O)CCC)(C)C)C(=O)OC
• Canonical SMILES: CCCC(=O)C1C(=O)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C14H20O5/c1-5-6-8(15)10-9(16)7-14(2,3)11(12(10)17)13(18)19-4/h10-11H,5-7H2,1-4H3
• InChIKey: RIYBRKZTWIDBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC传统名: methyl 5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

登记号

• PubChem SID: 164238604
• PubChem CID: 2834748

理论计算性质

• Acid pKa: 2.6723309
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.705858
• LogD (pH = 7.4): 0.6331156
• Log P: 2.497959
• 摩尔折射率: 68.0958 cm^3
• 极化性: 26.84276 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 5
• 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