2-[2-(4-methylphenyl)-5-oxocyclopent-1-en-1-yl]acetic acid

• ChemBase ID: 13115
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1c(ccc(c1)C1=C(C(=O)CC1)CC(=O)O)C
• Canonical SMILES: OC(=O)CC1=C(CCC1=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H14O3/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(11)8-14(16)17/h2-5H,6-8H2,1H3,(H,16,17)
• InChIKey: BALIATPFOUBDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylphenyl)-5-oxocyclopent-1-en-1-yl]acetic acid
• IUPAC Traditional name: [2-(4-methylphenyl)-5-oxocyclopent-1-en-1-yl]acetic acid
• Synonyms: (5-Oxo-2-p-tolyl-cyclopent-1-enyl)-acetic acid

Database IDs

• CAS Number: 78977-89-6
• MDL Number: MFCD03119612
• PubChem SID: 160976422
• PubChem CID: 808194

CALCULATED PROPERTIES

• Acid pKa: 4.4132633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4712882
• LogD (pH = 7.4): -0.28709587
• Log P: 2.5906465
• Molar Refractivity: 64.7814 cm^3
• Polarizability: 24.667273 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