2,3-dihydroxybutanedioate

• ChemBase ID: 129708
• Molecular Formular: C4H4O6--
• Molecular Mass: 148.07096
• Monoisotopic Mass: 148.00078785
• SMILES: O=C([O-])C(O)C(O)C(=O)[O-]
• Canonical SMILES: OC(C(C(=O)[O-])O)C(=O)[O-]
• InChI: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2
• InChIKey: FEWJPZIEWOKRBE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioate
• IUPAC Traditional name: tartrate
• Synonyms: Tartrate

Database IDs

• CAS Number: 64672-61-3
• PubChem SID: 162223997
• PubChem CID: 3806114
• CHEBI ID: 30929
• Chemspider ID: 3033168
• Wikipedia Title: Tartrate

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 10.630576 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true