3-hydroxypentanoic acid

• ChemBase ID: 125387
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: O=C(O)CC(O)CC
• Canonical SMILES: CCC(CC(=O)O)O
• InChI: InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
• InChIKey: REKYPYSUBKSCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypentanoic acid
• IUPAC Traditional name: β-hydroxyvalerate
• Synonyms: 3-Hydroxyvalerate; 3-Hydroxy valeric acid; beta-Hydroxyvaleric acid; beta-Hydroxypentanoate; 3-Hydroxypentanoic acid

Database IDs

• CAS Number: 10237-77-1
• PubChem SID: 162219737
• PubChem CID: 107802
• Chemspider ID: 96952
• Wikipedia Title: 3-Hydroxypentanoic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.5584025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.85199946
• LogD (pH = 7.4): -2.6256552
• Log P: 0.13551639
• Molar Refractivity: 27.9881 cm^3
• Polarizability: 11.1556 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true