5-oxo-2-(propan-2-yl)hexanoic acid

• ChemBase ID: 119032
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(C(CCC(=O)C)C(C)C)O
• Canonical SMILES: CC(=O)CCC(C(=O)O)C(C)C
• InChI: InChI=1S/C9H16O3/c1-6(2)8(9(11)12)5-4-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)
• InChIKey: GBNBHMJSMSODSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-2-(propan-2-yl)hexanoic acid
• IUPAC Traditional name: 2-isopropyl-5-oxohexanoic acid
• Synonyms: 2-isopropyl-5-oxohexanoic acid

Database IDs

• PubChem SID: 162107263
• PubChem CID: 3832573

CALCULATED PROPERTIES

• Acid pKa: 4.710841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7965241
• LogD (pH = 7.4): -0.9811677
• Log P: 1.6502852
• Molar Refractivity: 45.4132 cm^3
• Polarizability: 17.917889 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true