methyl 2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

• ChemBase编号: 124582
• 分子式: C11H12O4
• 平均质量: 208.21058
• 单一同位素质量: 208.07355886
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C11H12O4/c1-6-9(11(13)14-2)10-7(12)4-3-5-8(10)15-6/h3-5H2,1-2H3
• InChIKey: JUAFLKLCHPSXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
• IUPAC传统名: methyl 2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate
• 别名: methyl 2-methyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylate

登记号

• PubChem SID: 162218935
• PubChem CID: 30033226

理论计算性质

• Acid pKa: 15.042788
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3885021
• LogD (pH = 7.4): 1.3885021
• Log P: 1.3885021
• 摩尔折射率: 54.0466 cm^3
• 极化性: 20.15277 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true