1,3,5-trimethyl 2,2-dimethylpentane-1,3,5-tricarboxylate

• ChemBase编号: 80412
• 分子式: C13H22O6
• 平均质量: 274.31018
• 单一同位素质量: 274.14163842
• SMILES: O=C(C(C(CC(=O)OC)(C)C)CCC(=O)OC)OC
• Canonical SMILES: COC(=O)CCC(C(CC(=O)OC)(C)C)C(=O)OC
• InChI: InChI=1S/C13H22O6/c1-13(2,8-11(15)18-4)9(12(16)19-5)6-7-10(14)17-3/h9H,6-8H2,1-5H3
• InChIKey: QLGFGDPJZPHUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl 2,2-dimethylpentane-1,3,5-tricarboxylate
• IUPAC传统名: 1,3,5-trimethyl 2,2-dimethylpentane-1,3,5-tricarboxylate
• 别名: trimethyl 2,2-dimethylpentane-1,3,5-tricarboxylate

登记号

• MDL号: MFCD00114017
• PubChem SID: 162067532
• PubChem CID: 2776092

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1827159
• LogD (pH = 7.4): 1.1827159
• Log P: 1.1827159
• 摩尔折射率: 66.9109 cm^3
• 极化性: 27.073582 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true