ethyl 4-(3-oxocyclopentyl)benzoate

• ChemBase ID: 810740
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c1(C(=O)OCC)ccc(cc1)C1CC(=O)CC1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)C1CCC(=O)C1
• InChI: InChI=1S/C14H16O3/c1-2-17-14(16)11-5-3-10(4-6-11)12-7-8-13(15)9-12/h3-6,12H,2,7-9H2,1H3
• InChIKey: MJHOVEAQNKQHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-oxocyclopentyl)benzoate
• IUPAC Traditional name: ethyl 4-(3-oxocyclopentyl)benzoate
• Synonyms: 4-(3-OXO-CYCLOPENTYL)-BENZOIC ACID ETHYL ESTER

Database IDs

• CAS Number: 154468-61-8

CALCULATED PROPERTIES

• Acid pKa: 19.799099
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8247335
• LogD (pH = 7.4): 2.8247335
• Log P: 2.8247335
• Molar Refractivity: 65.0639 cm^3
• Polarizability: 25.137552 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%