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

• ChemBase编号: 185266
• 分子式: C17H18O5
• 平均质量: 302.32182
• 单一同位素质量: 302.11542368
• SMILES: C1(C(=O)C(C(CC1=O)(C)C)C(=O)OC)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)C1C(=O)C(C(=O)CC1(C)C)C(=O)c1ccccc1
• InChI: InChI=1S/C17H18O5/c1-17(2)9-11(18)12(15(20)13(17)16(21)22-3)14(19)10-7-5-4-6-8-10/h4-8,12-13H,9H2,1-3H3
• InChIKey: QYKJAPAZNLLACJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241176
• PubChem CID: 2834789

理论计算性质

• Acid pKa: 3.7436748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4095201
• LogD (pH = 7.4): 0.9233932
• Log P: 2.777468
• 摩尔折射率: 79.1339 cm^3
• 极化性: 30.854479 Å^3
• 极化表面积: 77.51 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

• 分类: Rare Derivatives of Natural Compounds