ethyl 2-oxo-2-(2-oxocyclopentyl)acetate

• ChemBase ID: 283055
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: C(=O)(C1C(=O)CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)C1CCCC1=O
• InChI: InChI=1S/C9H12O4/c1-2-13-9(12)8(11)6-4-3-5-7(6)10/h6H,2-5H2,1H3
• InChIKey: SYJZOWMPITUCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-(2-oxocyclopentyl)acetate
• IUPAC Traditional name: ethyl 2-oxo-2-(2-oxocyclopentyl)acetate
• Synonyms: ethyl 2-oxo-2-(2-oxocyclopentyl)acetate

Database IDs

• MDL Number: MFCD00019311
• PubChem SID: 180668586
• PubChem CID: 252487

CALCULATED PROPERTIES

• Acid pKa: 6.4218574
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7548662
• LogD (pH = 7.4): 0.8136723
• Log P: 1.8035595
• Molar Refractivity: 44.8018 cm^3
• Polarizability: 17.580755 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.373

Product Information

• Purity: 95%