methyl (2Z)-2-(methoxyimino)-3-oxobutanoate

• ChemBase ID: 172979
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: C(=O)(/C(=N/OC)/C(=O)OC)C
• Canonical SMILES: CO/N=C(\C(=O)OC)/C(=O)C
• InChI: InChI=1S/C6H9NO4/c1-4(8)5(7-11-3)6(9)10-2/h1-3H3/b7-5-
• InChIKey: MGXLNEQONXBEIA-ALCCZGGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-2-(methoxyimino)-3-oxobutanoate
• IUPAC Traditional name: methyl (2Z)-2-(methoxyimino)-3-oxobutanoate
• Synonyms: Methyl (Z)-2-Methoxyimino-3-oxobutanoate; (Z)-2-(Methoxyimino)-3-oxobutanoic Acid Methyl Ester

Database IDs

• CAS Number: 80350-55-6
• PubChem SID: 164228889
• PubChem CID: 10797032

CALCULATED PROPERTIES

• Acid pKa: 17.238209
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1217616
• LogD (pH = 7.4): 1.1217616
• Log P: 1.1217616
• Molar Refractivity: 36.4088 cm^3
• Polarizability: 14.195941 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid