5-oxo-3-phenylhexanoic acid

• ChemBase ID: 122704
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(CC(=O)O)(CC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)CC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C12H14O3/c1-9(13)7-11(8-12(14)15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)
• InChIKey: DUGWBMXFSCILOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-3-phenylhexanoic acid
• IUPAC Traditional name: 5-oxo-3-phenyl-hexanoic acid
• Synonyms: 5-oxo-3-phenylhexanoic acid

Database IDs

• PubChem SID: 162217057
• PubChem CID: 2832716

CALCULATED PROPERTIES

• Acid pKa: 4.560163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81059325
• LogD (pH = 7.4): -0.9631786
• Log P: 1.7965343
• Molar Refractivity: 56.3327 cm^3
• Polarizability: 21.96317 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true