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

• ChemBase ID: 13116
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1c(ccc(c1)C1=C(C(=O)CC1)CC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1)C1=C(CC(=O)O)C(=O)CC1
• InChI: InChI=1S/C14H14O4/c1-18-10-4-2-9(3-5-10)11-6-7-13(15)12(11)8-14(16)17/h2-5H,6-8H2,1H3,(H,16,17)
• InChIKey: XGKNYGMRWBZRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)-5-oxocyclopent-1-en-1-yl]acetic acid
• IUPAC Traditional name: [2-(4-methoxyphenyl)-5-oxocyclopent-1-en-1-yl]acetic acid
• Synonyms: [2-(4-Methoxy-phenyl)-5-oxo-cyclopent-1-enyl]-acetic acid

Database IDs

• MDL Number: MFCD03119613
• PubChem SID: 160976423
• PubChem CID: 686854

CALCULATED PROPERTIES

• Acid pKa: 3.8678775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28288275
• LogD (pH = 7.4): -1.3103368
• Log P: 1.9195538
• Molar Refractivity: 66.2034 cm^3
• Polarizability: 25.436522 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false