5-oxo-2-propylhexanoic acid

• ChemBase ID: 119055
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(C(CCC(=O)C)CCC)O
• Canonical SMILES: CCCC(C(=O)O)CCC(=O)C
• InChI: InChI=1S/C9H16O3/c1-3-4-8(9(11)12)6-5-7(2)10/h8H,3-6H2,1-2H3,(H,11,12)
• InChIKey: WHJQRBCIFNCODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-2-propylhexanoic acid
• IUPAC Traditional name: 5-oxo-2-propylhexanoic acid
• Synonyms: 5-oxo-2-propylhexanoic acid

Database IDs

• PubChem SID: 162107273
• PubChem CID: 538225

CALCULATED PROPERTIES

• Acid pKa: 4.7144294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9571523
• LogD (pH = 7.4): -0.8204882
• Log P: 1.8078349
• Molar Refractivity: 45.4656 cm^3
• Polarizability: 17.917889 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true