2,2-dimethylpent-4-yn-1-ol

• ChemBase ID: 248132
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C(#C)CC(CO)(C)C
• Canonical SMILES: OCC(CC#C)(C)C
• InChI: InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h1,8H,5-6H2,2-3H3
• InChIKey: JZQWKSNREHAZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpent-4-yn-1-ol
• IUPAC Traditional name: 2,2-dimethylpent-4-yn-1-ol
• Synonyms: 2,2-dimethylpent-4-yn-1-ol

Database IDs

• MDL Number: MFCD19441316
• PubChem SID: 164304042
• PubChem CID: 11297948

CALCULATED PROPERTIES

• Acid pKa: 17.92881
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1857095
• LogD (pH = 7.4): 1.1857095
• Log P: 1.1857095
• Molar Refractivity: 34.0672 cm^3
• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%