ethyl 2-[(2E)-N-ethylbut-2-enamido]butanoate

• ChemBase ID: 166183
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N(C(CC)C(=O)OCC)(C(=O)/C=C/C)CC
• Canonical SMILES: CCOC(=O)C(N(C(=O)/C=C/C)CC)CC
• InChI: InChI=1S/C12H21NO3/c1-5-9-11(14)13(7-3)10(6-2)12(15)16-8-4/h5,9-10H,6-8H2,1-4H3/b9-5+
• InChIKey: GGMVULWYTXBQBK-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2E)-N-ethylbut-2-enamido]butanoate
• IUPAC Traditional name: ethyl 2-[(2E)-N-ethylbut-2-enamido]butanoate
• Synonyms: N-(2-Butanoic Acid Ethyl Ester)-N-ethyl-2-butenamide; 2-Ethylamino-(N-crotonyl)butyric Acid Ethyl Ester; Des(dimethylamino) Crotethamide Acid Ethyl Ester

Database IDs

• PubChem SID: 162260316
• PubChem CID: 71315603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9887064
• LogD (pH = 7.4): 1.9887708
• Log P: 1.9887717
• Molar Refractivity: 63.9493 cm^3
• Polarizability: 24.572903 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D288945

Crotethamide (C818500) derivative.