ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate

• ChemBase ID: 60417
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(=C\OCC)(/C(=O)OCC)\C(=O)CC
• Canonical SMILES: CCO/C=C(/C(=O)OCC)\C(=O)CC
• InChI: InChI=1S/C10H16O4/c1-4-9(11)8(7-13-5-2)10(12)14-6-3/h7H,4-6H2,1-3H3/b8-7+
• InChIKey: QXPMTJPDLMLQDR-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
• IUPAC Traditional name: ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
• Synonyms: Ethyl (2E)-3-ethoxy-2-propionylacrylate

Database IDs

• MDL Number: MFCD18905735
• PubChem SID: 162026158
• PubChem CID: 10774397

CALCULATED PROPERTIES

• Acid pKa: 18.818945
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.76561
• LogD (pH = 7.4): 1.76561
• Log P: 1.76561
• Molar Refractivity: 52.5389 cm^3
• Polarizability: 20.474598 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false