1,3-diethyl 2-(4,4,4-trifluorobutanoyl)propanedioate

• ChemBase编号: 249156
• 分子式: C11H15F3O5
• 平均质量: 284.2290096
• 单一同位素质量: 284.08715824
• SMILES: C(C(=O)OCC)(C(=O)OCC)C(=O)CCC(F)(F)F
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C11H15F3O5/c1-3-18-9(16)8(10(17)19-4-2)7(15)5-6-11(12,13)14/h8H,3-6H2,1-2H3
• InChIKey: KEIJZNNFFCFTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-(4,4,4-trifluorobutanoyl)propanedioate
• IUPAC传统名: 1,3-diethyl 2-(4,4,4-trifluorobutanoyl)propanedioate
• 别名: 1,3-diethyl 2-(4,4,4-trifluorobutanoyl)propanedioate

登记号

• PubChem SID: 164305066
• PubChem CID: 53990204

理论计算性质

• Acid pKa: 4.7656913
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7510803
• LogD (pH = 7.4): 0.551477
• Log P: 2.0738573
• 摩尔折射率: 57.8772 cm^3
• 极化性: 22.300821 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.521

产品相关信息

• 纯度: 95%