4-{4-[(hydroxyimino)methyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase ID: 82862
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N(=C\c1ccc(cc1)C#CC(O)(C)C)/O
• Canonical SMILES: O/N=C/c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C12H13NO2/c1-12(2,14)8-7-10-3-5-11(6-4-10)9-13-15/h3-6,9,14-15H,1-2H3
• InChIKey: YWARVELZTLHCRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(hydroxyimino)methyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{4-[(hydroxyimino)methyl]phenyl}-2-methylbut-3-yn-2-ol
• Synonyms: 4-(3-hydroxy-3-methylbut-1-ynyl)benzaldehyde oxime

Database IDs

• CAS Number: 175203-57-3
• MDL Number: MFCD00174360
• PubChem SID: 162069981
• PubChem CID: 9582249

CALCULATED PROPERTIES

• Acid pKa: 8.030877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.097078
• LogD (pH = 7.4): 2.0078788
• Log P: 2.0988739
• Molar Refractivity: 57.9685 cm^3
• Polarizability: 22.29195 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true