2-tert-butyl-6-[(1E)-(hydroxyimino)methyl]phenol

• ChemBase ID: 121901
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(c(C(C)(C)C)cccc1/C=N/O)O
• Canonical SMILES: O/N=C/c1cccc(c1O)C(C)(C)C
• InChI: InChI=1S/C11H15NO2/c1-11(2,3)9-6-4-5-8(7-12-14)10(9)13/h4-7,13-14H,1-3H3/b12-7+
• InChIKey: NJEQBBNVFXSQSG-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-[(1E)-(hydroxyimino)methyl]phenol
• IUPAC Traditional name: 2-tert-butyl-6-[(1E)-(hydroxyimino)methyl]phenol
• Synonyms: (E)-3-(tert-butyl)-2-hydroxybenzaldehyde oxime

Database IDs

• PubChem SID: 162216254
• PubChem CID: 5905151

CALCULATED PROPERTIES

• Acid pKa: 7.9755483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9348052
• LogD (pH = 7.4): 2.8348138
• Log P: 2.936719
• Molar Refractivity: 57.1105 cm^3
• Polarizability: 21.466644 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true