2,6-di-tert-butyl-4-[(1E)-(hydroxyimino)methyl]phenol

• ChemBase ID: 121878
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: c1(c(C(C)(C)C)cc(cc1C(C)(C)C)/C=N/O)O
• Canonical SMILES: O/N=C/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C15H23NO2/c1-14(2,3)11-7-10(9-16-18)8-12(13(11)17)15(4,5)6/h7-9,17-18H,1-6H3/b16-9+
• InChIKey: MHAZQZQNQAMVMT-CXUHLZMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-[(1E)-(hydroxyimino)methyl]phenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-[(1E)-(hydroxyimino)methyl]phenol
• Synonyms: (E)-3,5-di-tert-butyl-4-hydroxybenzaldehyde oxime

Database IDs

• PubChem SID: 162216231
• PubChem CID: 5384123

CALCULATED PROPERTIES

• Acid pKa: 9.187349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4798512
• LogD (pH = 7.4): 4.474719
• Log P: 4.4817753
• Molar Refractivity: 75.7764 cm^3
• Polarizability: 28.756037 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true