ethyl 2-fluoro-3-oxopentanoate

• ChemBase ID: 284063
• Molecular Formular: C7H11FO3
• Molecular Mass: 162.1588432
• Monoisotopic Mass: 162.06922243
• SMILES: C(C(=O)OCC)(C(=O)CC)F
• Canonical SMILES: CCOC(=O)C(C(=O)CC)F
• InChI: InChI=1S/C7H11FO3/c1-3-5(9)6(8)7(10)11-4-2/h6H,3-4H2,1-2H3
• InChIKey: ODPHSEIVAPWGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-fluoro-3-oxopentanoate
• IUPAC Traditional name: ethyl 2-fluoro-3-oxopentanoate
• Synonyms: ethyl 2-fluoro-3-oxopentanoate

Database IDs

• MDL Number: MFCD09753153
• PubChem SID: 180669594
• PubChem CID: 13623512

CALCULATED PROPERTIES

• Acid pKa: 8.723256
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6107533
• LogD (pH = 7.4): 1.5908747
• Log P: 1.3776795
• Molar Refractivity: 36.3296 cm^3
• Polarizability: 14.324741 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.935

Product Information

• Purity: 95%