2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetic acid

• ChemBase ID: 11698
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C13H12O3/c14-12-7-6-10(11(12)8-13(15)16)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
• InChIKey: GMVRVPYITUYSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetic acid
• IUPAC Traditional name: (5-oxo-2-phenylcyclopent-1-en-1-yl)acetic acid
• Synonyms: (5-Oxo-2-phenyl-cyclopent-1-enyl)-acetic acid; (5-oxo-2-phenylcyclopent-1-en-1-yl)acetic acid

Database IDs

• CAS Number: 42882-19-9
• MDL Number: MFCD01839088
• PubChem SID: 160975005
• PubChem CID: 236718

CALCULATED PROPERTIES

• Acid pKa: 4.313475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8652836
• LogD (pH = 7.4): -0.8759166
• Log P: 2.077225
• Molar Refractivity: 59.7402 cm^3
• Polarizability: 22.90489 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false