methyl 2-[2-(hydroxyimino)cyclohexyl]acetate

• ChemBase ID: 244961
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C\1(=N/O)/C(CC(=O)OC)CCCC1
• Canonical SMILES: COC(=O)CC1CCCC/C/1=N/O
• InChI: InChI=1S/C9H15NO3/c1-13-9(11)6-7-4-2-3-5-8(7)10-12/h7,12H,2-6H2,1H3
• InChIKey: LATYIKMVHDGSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(hydroxyimino)cyclohexyl]acetate
• IUPAC Traditional name: methyl 2-[2-(hydroxyimino)cyclohexyl]acetate
• Synonyms: methyl 2-[2-(hydroxyimino)cyclohexyl]acetate

Database IDs

• MDL Number: MFCD22741286
• PubChem SID: 164300871
• PubChem CID: 71757630

CALCULATED PROPERTIES

• Acid pKa: 11.427348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3104295
• LogD (pH = 7.4): 1.310835
• Log P: 1.3108813
• Molar Refractivity: 47.6791 cm^3
• Polarizability: 18.804365 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%