5-hydroxypentanoic acid

• ChemBase ID: 4327
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: OCCCCC(=O)O
• Canonical SMILES: OCCCCC(=O)O
• InChI: InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)
• InChIKey: PHOJOSOUIAQEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxypentanoic acid
• IUPAC Traditional name: 5-hydroxyvaleric acid
• Synonyms: 5-Hydroxyvalerate; 5-Hydroxypentanoate; 5-hydroxy valeric acid; delta-Hydroxypentanoic acid; delta-hydroxyvaleric acid; 5-hydroxy-pentanoic acid; 5-hydroxypentanoic acid; 5-hydroxyvaleric acid; 5-hydroxypentanoic acid

Database IDs

• CAS Number: 13392-69-3
• MDL Number: MFCD06203224
• PubChem SID: 160967759; 46508916
• PubChem CID: 25945

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.594244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0259328
• LogD (pH = 7.4): -2.801632
• Log P: -0.07035115
• Molar Refractivity: 28.4013 cm^3
• Polarizability: 11.1556 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.23
• LOG S: 0.31
• Solubility (Water): 2.43e+02 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.594

Product Information

• Purity: 95%

DETAILS

DrugBank - DB04781

Drug information: experimental