2,3,4-trihydroxypentanedioic acid

• ChemBase ID: 118995
• Molecular Formular: C5H8O7
• Molecular Mass: 180.11282
• Monoisotopic Mass: 180.0270026
• SMILES: C(C(C(=O)O)O)(C(C(=O)O)O)O
• Canonical SMILES: OC(C(C(=O)O)O)C(C(=O)O)O
• InChI: InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)
• InChIKey: NPTTZSYLTYJCPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trihydroxypentanedioic acid
• IUPAC Traditional name: 2,3,4-trihydroxypentanedioic acid
• Synonyms: 2,3,4-trihydroxypentanedioic acid

Database IDs

• PubChem SID: 162107299
• PubChem CID: 109475

CALCULATED PROPERTIES

• Acid pKa: 2.7862208
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -7.095145
• LogD (pH = 7.4): -9.347386
• Log P: -2.4591348
• Molar Refractivity: 32.1759 cm^3
• Polarizability: 13.379737 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true