ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate

• ChemBase编号: 192368
• 分子式: C17H18Cl2O4
• 平均质量: 357.22842
• 单一同位素质量: 356.05821442
• SMILES: C1(C(=O)CC(CC1C=C(Cl)Cl)(c1ccccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(C=C(Cl)Cl)CC(CC1=O)(O)c1ccccc1
• InChI: InChI=1S/C17H18Cl2O4/c1-2-23-16(21)15-11(8-14(18)19)9-17(22,10-13(15)20)12-6-4-3-5-7-12/h3-8,11,15,22H,2,9-10H2,1H3
• InChIKey: MLKPLBAELXSACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate
• IUPAC传统名: ethyl 2-(2,2-dichloroethenyl)-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate

登记号

• PubChem SID: 164248278
• PubChem CID: 2827505

理论计算性质

• Acid pKa: 9.445417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5582185
• LogD (pH = 7.4): 3.5544043
• Log P: 3.324934
• 摩尔折射率: 99.6678 cm^3
• 极化性: 34.823444 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds