2-hydroxypentanedioic acid

• ChemBase ID: 125715
• Molecular Formular: C5H8O5
• Molecular Mass: 148.11402
• Monoisotopic Mass: 148.03717336
• SMILES: O=C(O)C(O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)O
• InChI: InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)
• InChIKey: HWXBTNAVRSUOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypentanedioic acid
• IUPAC Traditional name: α-hydroxyglutarate
• Synonyms: 2-Hydroxyglutaric acid; Alpha-Hydroxyglutaric acid

Database IDs

• CAS Number: 2889-31-8
• PubChem SID: 162220065
• PubChem CID: 43
• CHEBI ID: 17084
• Chemspider ID: 42
• KEGG ID: C02630
• MeSH Name: Alpha-hydroxyglutarate
• Wikipedia Title: Alpha-Hydroxyglutaric_acid

CALCULATED PROPERTIES

• Acid pKa: 3.276486
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3875756
• LogD (pH = 7.4): -7.3476586
• Log P: -0.8249802
• Molar Refractivity: 29.6302 cm^3
• Polarizability: 11.898145 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true