4-[2-(4-hydroxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenol

• ChemBase ID: 79400
• Molecular Formular: C22H30O2
• Molecular Mass: 326.4724
• Monoisotopic Mass: 326.2245802
• SMILES: Oc1c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)(CC(C)C)C)C
• Canonical SMILES: CC(CC(c1cc(C)c(c(c1)C)O)(c1cc(C)c(c(c1)C)O)C)C
• InChI: InChI=1S/C22H30O2/c1-13(2)12-22(7,18-8-14(3)20(23)15(4)9-18)19-10-16(5)21(24)17(6)11-19/h8-11,13,23-24H,12H2,1-7H3
• InChIKey: IWVAMAOCYGWCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenol
• IUPAC Traditional name: 4-[2-(4-hydroxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenol
• Synonyms: 4-[1-(4-hydroxy-3,5-dimethylphenyl)-1,3-dimethylbutyl]-2,6-dimethylphenol

Database IDs

• MDL Number: MFCD00096788
• PubChem SID: 162044163
• PubChem CID: 2775049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.2748127
• LogD (pH = 7.4): 7.2744613
• Log P: 7.2748175
• Molar Refractivity: 113.1905 cm^3
• Polarizability: 39.194336 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 10.483664