4-tert-butyl-2,6-dimethoxyphenol

• ChemBase ID: 180189
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: c1(c(cc(cc1OC)C(C)(C)C)OC)O
• Canonical SMILES: COc1cc(cc(c1O)OC)C(C)(C)C
• InChI: InChI=1S/C12H18O3/c1-12(2,3)8-6-9(14-4)11(13)10(7-8)15-5/h6-7,13H,1-5H3
• InChIKey: RJHWHMPKVCXJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-tert-butyl-2,6-dimethoxyphenol
• Synonyms: 2,6-Dimethoxy-4-tert-butylphenol

Database IDs

• CAS Number: 6766-84-3
• PubChem SID: 164236099
• PubChem CID: 10656060

CALCULATED PROPERTIES

• Acid pKa: 9.6399555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.899363
• LogD (pH = 7.4): 2.8969193
• Log P: 2.8993943
• Molar Refractivity: 59.6312 cm^3
• Polarizability: 23.255852 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true