2-methyl-4-phenylbut-3-yn-2-ol

• ChemBase ID: 121944
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C(#Cc1ccccc1)C(O)(C)C
• Canonical SMILES: CC(C#Cc1ccccc1)(O)C
• InChI: InChI=1S/C11H12O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,1-2H3
• InChIKey: FUPXYICBZMASCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenylbut-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-phenylbut-3-yn-2-ol
• Synonyms: 2-methyl-4-phenylbut-3-yn-2-ol

Database IDs

• PubChem SID: 162216297
• PubChem CID: 288327

CALCULATED PROPERTIES

• Acid pKa: 13.716131
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3768919
• LogD (pH = 7.4): 2.3768916
• Log P: 2.3768919
• Molar Refractivity: 47.5628 cm^3
• Polarizability: 19.067823 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true