copper(2+) ion 2,3-dihydroxybutanedioate

• ChemBase ID: 109126
• Molecular Formular: C4H4CuO6
• Molecular Mass: 211.61696
• Monoisotopic Mass: 210.93038535
• SMILES: [Cu+2].OC(C(O)C(=O)[O-])C(=O)[O-]
• Canonical SMILES: OC(C(C(=O)[O-])O)C(=O)[O-].[Cu+2]
• InChI: InChI=1S/C4H6O6.Cu/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2
• InChIKey: RSJOBNMOMQFPKQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: copper(2+) ion 2,3-dihydroxybutanedioate
• IUPAC Traditional name: copper(2+) tartrate
• Synonyms: COPPER TARTRATE

Database IDs

• CAS Number: 27004-40-6
• PubChem SID: 162094670
• PubChem CID: 2734041

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