2-({4-[dicarboxy(methyl)methyl]phenyl}methyl)-2-methylpropanedioic acid

• ChemBase编号: 167017
• 分子式: C15H16O8
• 平均质量: 324.28274
• 单一同位素质量: 324.08451747
• SMILES: c1cc(ccc1C(C(=O)O)(C(=O)O)C)CC(C(=O)O)(C(=O)O)C
• Canonical SMILES: OC(=O)C(C(=O)O)(Cc1ccc(cc1)C(C(=O)O)(C(=O)O)C)C
• InChI: InChI=1S/C15H16O8/c1-14(10(16)17,11(18)19)7-8-3-5-9(6-4-8)15(2,12(20)21)13(22)23/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
• InChIKey: ZEKFTEFIUIONLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[dicarboxy(methyl)methyl]phenyl}methyl)-2-methylpropanedioic acid
• IUPAC传统名: 2-({4-[dicarboxy(methyl)methyl]phenyl}methyl)-2-methylpropanedioic acid
• 别名: 2-[4-(2,2-Dicarboxy-propyl)-phenyl]-2-methylmalonic Acid; [[4-(1,1-Dicarboxyethyl)phenyl]methyl]methyl-propanedioic Acid; 2-[4-(1,1-Dicarboethoxy)benzyl]-2-methyl Malonic Acid

登记号

• CAS号: 189287-73-8
• PubChem SID: 162261150
• PubChem CID: 10567973

理论计算性质

• Acid pKa: 2.150181
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.8339374
• LogD (pH = 7.4): -7.517263
• Log P: 2.2746973
• 摩尔折射率: 74.8596 cm^3
• 极化性: 29.208187 Å^3
• 极化表面积: 149.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Dimethylformamide; Methanol
• 外观: White Solid