methyl 2-{4-[1-(hydroxyimino)ethyl]phenoxy}acetate

• ChemBase ID: 249070
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(COc1ccc(/C(=N/O)/C)cc1)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1)/C(=N/O)/C
• InChI: InChI=1S/C11H13NO4/c1-8(12-14)9-3-5-10(6-4-9)16-7-11(13)15-2/h3-6,14H,7H2,1-2H3
• InChIKey: LJNILCOUYGLIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[1-(hydroxyimino)ethyl]phenoxy}acetate
• IUPAC Traditional name: methyl 2-{4-[1-(hydroxyimino)ethyl]phenoxy}acetate
• Synonyms: methyl 2-{4-[1-(hydroxyimino)ethyl]phenoxy}acetate

Database IDs

• PubChem SID: 164304980
• PubChem CID: 24692213

CALCULATED PROPERTIES

• Acid pKa: 8.631097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0060449
• LogD (pH = 7.4): 0.9818479
• Log P: 1.0065792
• Molar Refractivity: 57.5994 cm^3
• Polarizability: 22.420002 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%