2-methyl-2-[4-(propan-2-yl)phenyl]propan-1-ol

• ChemBase ID: 119668
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: C(c1ccc(cc1)C(C)C)(CO)(C)C
• Canonical SMILES: OCC(c1ccc(cc1)C(C)C)(C)C
• InChI: InChI=1S/C13H20O/c1-10(2)11-5-7-12(8-6-11)13(3,4)9-14/h5-8,10,14H,9H2,1-4H3
• InChIKey: VTASMXXAEGVHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[4-(propan-2-yl)phenyl]propan-1-ol
• IUPAC Traditional name: 2-(4-isopropylphenyl)-2-methylpropan-1-ol
• Synonyms: 2-(4-isopropylphenyl)-2-methylpropan-1-ol

Database IDs

• PubChem SID: 162107723
• PubChem CID: 1268915

CALCULATED PROPERTIES

• Acid pKa: 15.046538
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4825401
• LogD (pH = 7.4): 3.4825401
• Log P: 3.4825401
• Molar Refractivity: 60.6894 cm^3
• Polarizability: 23.712387 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true