ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate

• ChemBase ID: 797301
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=O)(OCC)C(=CN(C)C)C(=O)C
• Canonical SMILES: CCOC(=O)C(=CN(C)C)C(=O)C
• InChI: InChI=1S/C9H15NO3/c1-5-13-9(12)8(7(2)11)6-10(3)4/h6H,5H2,1-4H3
• InChIKey: LQSOVGAUOHMPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-[(dimethylamino)methylidene]-3-oxobutanoate
• Synonyms: Ethyl 2-acetyl-3-(diMethylaMino)acrylate

Database IDs

• CAS Number: 51145-57-4

CALCULATED PROPERTIES

• Acid pKa: 18.50842
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7738862
• LogD (pH = 7.4): 0.7738862
• Log P: 0.7738862
• Molar Refractivity: 50.139 cm^3
• Polarizability: 19.068943 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%