2-oxo-5-phenylpentanoic acid

• ChemBase ID: 5678
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(ccccc1)CCCC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
• InChIKey: MJXXAPORLGKVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-5-phenylpentanoic acid
• IUPAC Traditional name: 2-oxo-5-phenylpentanoic acid
• Synonyms: 5-PHENYL-2-KETO-VALERIC ACID

Database IDs

• PubChem SID: 160969105; 99444521
• PubChem CID: 13294447

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5553033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8508837
• LogD (pH = 7.4): -0.56877553
• Log P: 2.789351
• Molar Refractivity: 51.9136 cm^3
• Polarizability: 20.1265 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.0
• LOG S: -3.03
• Solubility (Water): 1.80e-01 g/l

DETAILS

DrugBank - DB08050

Drug information: experimental