1,2-diethyl 4-methylidenecyclopentane-1,2-dicarboxylate

• ChemBase编号: 92355
• 分子式: C12H18O4
• 平均质量: 226.26892
• 单一同位素质量: 226.12050906
• SMILES: O=C(C1CC(=C)CC1C(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)C1CC(=C)CC1C(=O)OCC
• InChI: InChI=1S/C12H18O4/c1-4-15-11(13)9-6-8(3)7-10(9)12(14)16-5-2/h9-10H,3-7H2,1-2H3
• InChIKey: VRFHDEASKDWEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-diethyl 4-methylidenecyclopentane-1,2-dicarboxylate
• IUPAC传统名: 1,2-diethyl 4-methylidenecyclopentane-1,2-dicarboxylate
• 别名: Diethyl 4-methylenecyclopentane-1,2-dicarboxylate

登记号

• MDL号: MFCD08543452
• PubChem SID: 162079053
• PubChem CID: 556160

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6131097
• LogD (pH = 7.4): 1.6131097
• Log P: 1.6131097
• 摩尔折射率: 58.8463 cm^3
• 极化性: 23.422491 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true