1,5-dihydroxypentan-3-one

• ChemBase ID: 799724
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: C(CC(=O)CCO)O
• Canonical SMILES: OCCC(=O)CCO
• InChI: InChI=1S/C5H10O3/c6-3-1-5(8)2-4-7/h6-7H,1-4H2
• InChIKey: DEOWHQAFPBKSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dihydroxypentan-3-one
• IUPAC Traditional name: 1,5-dihydroxypentan-3-one
• Synonyms: 1,5-Dihydroxy-pentan-3-one

Database IDs

• CAS Number: 4254-85-7

CALCULATED PROPERTIES

• Acid pKa: 15.246241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0541908
• LogD (pH = 7.4): -1.0541909
• Log P: -1.0541908
• Molar Refractivity: 28.998 cm^3
• Polarizability: 11.323225 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true