1,4-diethyl (2R)-2-hydroxybutanedioate

• ChemBase编号: 167350
• 分子式: C8H14O5
• 平均质量: 190.19376
• 单一同位素质量: 190.08412355
• SMILES: C(=O)(C[C@H](C(=O)OCC)O)OCC
• Canonical SMILES: CCOC(=O)C[C@H](C(=O)OCC)O
• InChI: InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3/t6-/m1/s1
• InChIKey: VKNUORWMCINMRB-ZCFIWIBFSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diethyl (2R)-2-hydroxybutanedioate
• IUPAC传统名: 1,4-diethyl (2R)-2-hydroxybutanedioate
• 别名: (2R)-2-Hydroxy-butanedioic Acid 1,4-Diethyl Ester; Hydroxy-Butanedioic Acid Diethyl Ester; (R)-Hydroxy-butanedioic Acid Diethyl Ester; Diethyl (2R)-Malate; Diethyl (R)-2-Hydroxysuccinate; Diethyl (R)-malate; Diethyl D-Malate

登记号

• CAS号: 7554-28-1
• PubChem SID: 162261483
• PubChem CID: 1715086

理论计算性质

• Acid pKa: 12.442701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10823745
• LogD (pH = 7.4): -0.10824134
• Log P: -0.10823741
• 摩尔折射率: 43.9106 cm^3
• 极化性: 17.755032 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true