1,3-dimethyl 2,2-dimethyl-4,6-dioxocyclohexane-1,3-dicarboxylate

• ChemBase编号: 181038
• 分子式: C12H16O6
• 平均质量: 256.25184
• 单一同位素质量: 256.09468823
• SMILES: C1(C(C(=O)CC(=O)C1C(=O)OC)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C1C(=O)CC(=O)C(C1(C)C)C(=O)OC
• InChI: InChI=1S/C12H16O6/c1-12(2)8(10(15)17-3)6(13)5-7(14)9(12)11(16)18-4/h8-9H,5H2,1-4H3
• InChIKey: YSNJGUXNHJHWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 2,2-dimethyl-4,6-dioxocyclohexane-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 2,2-dimethyl-4,6-dioxocyclohexane-1,3-dicarboxylate

登记号

• PubChem SID: 164236948
• PubChem CID: 3802957

理论计算性质

• Acid pKa: 8.210073
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4016111
• LogD (pH = 7.4): 1.3399738
• Log P: 1.1691229
• 摩尔折射率: 60.0859 cm^3
• 极化性: 23.943382 Å^3
• 极化表面积: 86.74 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