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

• ChemBase ID: 87095
• Molecular Formular: C20H26O2
• Molecular Mass: 298.41924
• Monoisotopic Mass: 298.19328007
• SMILES: Oc1c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)(CC)C)C
• Canonical SMILES: CCC(c1cc(C)c(c(c1)C)O)(c1cc(C)c(c(c1)C)O)C
• InChI: InChI=1S/C20H26O2/c1-7-20(6,16-8-12(2)18(21)13(3)9-16)17-10-14(4)19(22)15(5)11-17/h8-11,21-22H,7H2,1-6H3
• InChIKey: CDQGZJGHIVUWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61260-10-4
• MDL Number: MFCD00068239
• PubChem SID: 162074211
• PubChem CID: 2801665

CALCULATED PROPERTIES

• Acid pKa: 10.48549
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.5432253
• LogD (pH = 7.4): 6.542875
• Log P: 6.5432296
• Molar Refractivity: 104.0409 cm^3
• Polarizability: 35.502533 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false