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

• ChemBase ID: 167350
• Molecular Formular: C8H14O5
• Molecular Mass: 190.19376
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl (2R)-2-hydroxybutanedioate
• IUPAC Traditional name: 1,4-diethyl (2R)-2-hydroxybutanedioate
• Synonyms: (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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 12.442701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10823745
• LogD (pH = 7.4): -0.10824134
• Log P: -0.10823741
• Molar Refractivity: 43.9106 cm^3
• Polarizability: 17.755032 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true