ethyl 2-[(E)-(1-ethoxy-2-methylpropylidene)amino]acetate

• ChemBase ID: 33330
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: N(=C(\C(C)C)/OCC)\CC(=O)OCC
• Canonical SMILES: CCOC(=O)C/N=C(\C(C)C)/OCC
• InChI: InChI=1S/C10H19NO3/c1-5-13-9(12)7-11-10(8(3)4)14-6-2/h8H,5-7H2,1-4H3/b11-10+
• InChIKey: AEDOKNSOQOBISE-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(E)-(1-ethoxy-2-methylpropylidene)amino]acetate
• IUPAC Traditional name: ethyl 2-[(E)-(1-ethoxy-2-methylpropylidene)amino]acetate
• Synonyms: Ethyl {[(1Z)-1-ethoxy-2-methylpropylidene]-amino}acetate

Database IDs

• MDL Number: MFCD11696444
• PubChem SID: 160996637
• PubChem CID: 25219166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7067227
• LogD (pH = 7.4): 1.7068332
• Log P: 1.7068347
• Molar Refractivity: 54.1878 cm^3
• Polarizability: 21.352358 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false