methyl 2-oxo-2-(2-oxocyclopentyl)acetate

• ChemBase ID: 121104
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: C(=O)(C1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)C1CCCC1=O
• InChI: InChI=1S/C8H10O4/c1-12-8(11)7(10)5-3-2-4-6(5)9/h5H,2-4H2,1H3
• InChIKey: VTYYHQNFQPOVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06644285
• PubChem SID: 162215457
• PubChem CID: 4737217

CALCULATED PROPERTIES

• Acid pKa: 6.4224396
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3981199
• LogD (pH = 7.4): 0.45735028
• Log P: 1.4467515
• Molar Refractivity: 40.0532 cm^3
• Polarizability: 15.761966 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.163

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds