ethyl 4-iodo-3-oxobutanoate

• ChemBase ID: 88870
• Molecular Formular: C6H9IO3
• Molecular Mass: 256.03833
• Monoisotopic Mass: 255.95964215
• SMILES: O(CC)C(=O)CC(=O)CI
• Canonical SMILES: CCOC(=O)CC(=O)CI
• InChI: InChI=1S/C6H9IO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
• InChIKey: AQMRHANBRLVSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-iodo-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-iodo-3-oxobutanoate
• Synonyms: Ethyl 4-iodoacetoacetate

Database IDs

• MDL Number: MFCD07783016
• PubChem SID: 162075768
• PubChem CID: 12779728

CALCULATED PROPERTIES

• Acid pKa: 5.9741898
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5545264
• LogD (pH = 7.4): 0.24581204
• Log P: 1.4467711
• Molar Refractivity: 45.1404 cm^3
• Polarizability: 17.961012 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true