ethyl 4-oxo-3-(trifluoroacetyl)cyclohexane-1-carboxylate

• ChemBase编号: 236513
• 分子式: C11H13F3O4
• 平均质量: 266.2137296
• 单一同位素质量: 266.07659356
• SMILES: C1(C(=O)C(F)(F)F)CC(C(=O)OCC)CCC1=O
• Canonical SMILES: CCOC(=O)C1CCC(=O)C(C1)C(=O)C(F)(F)F
• InChI: InChI=1S/C11H13F3O4/c1-2-18-10(17)6-3-4-8(15)7(5-6)9(16)11(12,13)14/h6-7H,2-5H2,1H3
• InChIKey: GRCQBCQNPYZWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-3-(trifluoroacetyl)cyclohexane-1-carboxylate
• IUPAC传统名: ethyl 4-oxo-3-(trifluoroacetyl)cyclohexane-1-carboxylate
• 别名: ethyl 4-oxo-3-(2,2,2-trifluoroacetyl)cyclohexane-1-carboxylate

登记号

• MDL号: MFCD22375222
• PubChem SID: 164292423
• PubChem CID: 71755727

理论计算性质

• Acid pKa: 7.5016055
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4060028
• LogD (pH = 7.4): 2.1598084
• Log P: 2.4102738
• 摩尔折射率: 54.858 cm^3
• 极化性: 20.831465 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.459

产品相关信息

• 纯度: 95%