methyl 2-ethyl-5-methyl-4-oxo-4,5-dihydrofuran-3-carboxylate

• ChemBase编号: 86710
• 分子式: C9H12O4
• 平均质量: 184.18918
• 单一同位素质量: 184.07355886
• SMILES: O1C(=C(C(=O)C1C)C(=O)OC)CC
• Canonical SMILES: COC(=O)C1=C(CC)OC(C1=O)C
• InChI: InChI=1S/C9H12O4/c1-4-6-7(9(11)12-3)8(10)5(2)13-6/h5H,4H2,1-3H3
• InChIKey: RNFRVBXZWXNWNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-ethyl-5-methyl-4-oxo-4,5-dihydrofuran-3-carboxylate
• IUPAC传统名: methyl 2-ethyl-5-methyl-4-oxo-5H-furan-3-carboxylate
• 别名: methyl 2-ethyl-5-methyl-4-oxo-4,5-dihydrofuran-3-carboxylate

登记号

• CAS号: 175277-78-8
• MDL号: MFCD00203994
• PubChem SID: 162073826
• PubChem CID: 2799977

理论计算性质

• Acid pKa: 6.835404
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1968151
• LogD (pH = 7.4): 0.5483063
• Log P: 1.2164133
• 摩尔折射率: 46.6927 cm^3
• 极化性: 17.934916 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true