ethyl 4-(2-oxocyclopentyl)butanoate

• ChemBase ID: 85302
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: O=C1C(CCCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CCCC1CCCC1=O
• InChI: InChI=1S/C11H18O3/c1-2-14-11(13)8-4-6-9-5-3-7-10(9)12/h9H,2-8H2,1H3
• InChIKey: PXEGWANUQPGSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-oxocyclopentyl)butanoate
• IUPAC Traditional name: ethyl 4-(2-oxocyclopentyl)butanoate
• Synonyms: ethyl 4-(2-oxocyclopentyl)butanoate

Database IDs

• MDL Number: MFCD01570959
• PubChem SID: 162072418
• PubChem CID: 558493

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1027782
• LogD (pH = 7.4): 2.1027782
• Log P: 2.1027782
• Molar Refractivity: 53.207 cm^3
• Polarizability: 21.113459 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true