3-(4-tert-butylphenyl)-2-methylpropan-1-ol

• ChemBase ID: 121632
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: C(c1ccc(cc1)CC(CO)C)(C)(C)C
• Canonical SMILES: OCC(Cc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C14H22O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,11,15H,9-10H2,1-4H3
• InChIKey: SJMDLCVBSNYMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)-2-methylpropan-1-ol
• IUPAC Traditional name: 3-(4-tert-butylphenyl)-2-methylpropan-1-ol
• Synonyms: 3-(4-(tert-butyl)phenyl)-2-methylpropan-1-ol

Database IDs

• PubChem SID: 162215985
• PubChem CID: 92013

CALCULATED PROPERTIES

• Acid pKa: 15.469309
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.849155
• LogD (pH = 7.4): 3.849155
• Log P: 3.849155
• Molar Refractivity: 65.3674 cm^3
• Polarizability: 25.561111 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true