4-hydroxyoctanoic acid

• ChemBase ID: 273330
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: C(=O)(CCC(O)CCCC)O
• Canonical SMILES: CCCCC(CCC(=O)O)O
• InChI: InChI=1S/C8H16O3/c1-2-3-4-7(9)5-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
• InChIKey: ZRNOVONGMRDZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyoctanoic acid
• IUPAC Traditional name: 4-hydroxyoctanoic acid
• Synonyms: 4-hydroxyoctanoic acid

Database IDs

• MDL Number: MFCD16068593
• PubChem SID: 164329240
• PubChem CID: 5312789

CALCULATED PROPERTIES

• Acid pKa: 4.8733726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59512407
• LogD (pH = 7.4): -1.1734668
• Log P: 1.3133149
• Molar Refractivity: 41.9451 cm^3
• Polarizability: 16.627449 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.315

Product Information

• Purity: 95%