1,3,5-triethyl 3-acetylpentane-1,3,5-tricarboxylate

• ChemBase编号: 80394
• 分子式: C16H26O7
• 平均质量: 330.37344
• 单一同位素质量: 330.16785317
• SMILES: O=C(C(CCC(=O)OCC)(CCC(=O)OCC)C(=O)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)(CCC(=O)OCC)CCC(=O)OCC
• InChI: InChI=1S/C16H26O7/c1-5-21-13(18)8-10-16(12(4)17,15(20)23-7-3)11-9-14(19)22-6-2/h5-11H2,1-4H3
• InChIKey: KSKJPRIWCBZHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-triethyl 3-acetylpentane-1,3,5-tricarboxylate
• IUPAC传统名: 1,3,5-triethyl 3-acetylpentane-1,3,5-tricarboxylate
• 别名: triethyl 3-acetylpentane-1,3,5-tricarboxylate

登记号

• MDL号: MFCD00101925
• PubChem SID: 162067514
• PubChem CID: 2776076

理论计算性质

• Acid pKa: 18.344427
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7434059
• LogD (pH = 7.4): 1.7434059
• Log P: 1.7434059
• 摩尔折射率: 81.9023 cm^3
• 极化性: 32.68555 Å^3
• 极化表面积: 95.97 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true