methyl 2-(furan-2-yl)-4,6-dioxocyclohexane-1-carboxylate

• ChemBase编号: 120063
• 分子式: C12H12O5
• 平均质量: 236.22068
• 单一同位素质量: 236.06847348
• SMILES: C1(C(c2occc2)CC(=O)CC1=O)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)CC(=O)CC1c1ccco1
• InChI: InChI=1S/C12H12O5/c1-16-12(15)11-8(10-3-2-4-17-10)5-7(13)6-9(11)14/h2-4,8,11H,5-6H2,1H3
• InChIKey: ULMYPZXHFOQNNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(furan-2-yl)-4,6-dioxocyclohexane-1-carboxylate
• IUPAC传统名: methyl 2-(furan-2-yl)-4,6-dioxocyclohexane-1-carboxylate
• 别名: methyl 2-(furan-2-yl)-4,6-dioxocyclohexanecarboxylate

登记号

• PubChem SID: 162214416
• PubChem CID: 2834788

理论计算性质

• Acid pKa: 8.633472
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.337614
• LogD (pH = 7.4): 1.3132948
• Log P: 1.1045998
• 摩尔折射率: 57.1129 cm^3
• 极化性: 22.223125 Å^3
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true