1,6-diethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)hexanedioate

• ChemBase编号: 280313
• 分子式: C11H15F3O6
• 平均质量: 300.2284096
• 单一同位素质量: 300.08207286
• SMILES: C(C(F)(F)F)(C(=O)OCC)(CC(=O)CC(=O)OCC)O
• Canonical SMILES: CCOC(=O)CC(=O)CC(C(F)(F)F)(C(=O)OCC)O
• InChI: InChI=1S/C11H15F3O6/c1-3-19-8(16)5-7(15)6-10(18,11(12,13)14)9(17)20-4-2/h18H,3-6H2,1-2H3
• InChIKey: SRWPIDLOQORYQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-diethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)hexanedioate
• IUPAC传统名: 1,6-diethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)hexanedioate
• 别名: diethyl 2-hydroxy-4-oxo-2-(trifluoromethyl)hexanedioate

登记号

• MDL号: MFCD09702331
• PubChem SID: 180665844
• PubChem CID: 43810840

理论计算性质

• LogD (pH = 7.4): 0.5326232
• Log P: 1.1446707
• 摩尔折射率: 59.2206 cm^3
• 极化性: 23.039553 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 6.938032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1291097

分子性质

理化性质

• 疏水性(logP): 1.644

产品相关信息

• 纯度: 95%