ethyl 4-(dimethylamino)-2-oxobut-3-enoate

• ChemBase ID: 81822
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: O=C(C(=O)/C=C/N(C)C)OCC
• Canonical SMILES: CCOC(=O)C(=O)/C=C/N(C)C
• InChI: InChI=1S/C8H13NO3/c1-4-12-8(11)7(10)5-6-9(2)3/h5-6H,4H2,1-3H3
• InChIKey: GTCBVGDJIQFBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(dimethylamino)-2-oxobut-3-enoate
• IUPAC Traditional name: ethyl 4-(dimethylamino)-2-oxobut-3-enoate
• Synonyms: Ethyl 4-(dimethylamino)-2-oxobut-3-enoate

Database IDs

• MDL Number: MFCD00219095
• PubChem SID: 162068941
• PubChem CID: 5708867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8885013
• LogD (pH = 7.4): 1.1418287
• Log P: 1.1462373
• Molar Refractivity: 45.8596 cm^3
• Polarizability: 17.238598 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38°C
• Boiling Point: 180-185°C/0.7mm

Safety Information

• Storage Warning: Irritant