1,3-diethyl 2-[2-(dichloromethylidene)cyclohexyl]propanedioate

• ChemBase编号: 120421
• 分子式: C14H20Cl2O4
• 平均质量: 323.2122
• 单一同位素质量: 322.07386448
• SMILES: C(C1C(=C(Cl)Cl)CCCC1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C1CCCCC1=C(Cl)Cl)C(=O)OCC
• InChI: InChI=1S/C14H20Cl2O4/c1-3-19-13(17)11(14(18)20-4-2)9-7-5-6-8-10(9)12(15)16/h9,11H,3-8H2,1-2H3
• InChIKey: WPAWDALMLDLLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-[2-(dichloromethylidene)cyclohexyl]propanedioate
• IUPAC传统名: 1,3-diethyl 2-[2-(dichloromethylidene)cyclohexyl]propanedioate
• 别名: diethyl 2-(2-(dichloromethylene)cyclohexyl)malonate

登记号

• PubChem SID: 162214774
• PubChem CID: 2771880

理论计算性质

• Acid pKa: 14.468446
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5125425
• LogD (pH = 7.4): 3.5125425
• Log P: 3.5125425
• 摩尔折射率: 88.4738 cm^3
• 极化性: 30.880209 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true