hept-6-yn-3-ol

• ChemBase ID: 239132
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C(#C)CCC(O)CC
• Canonical SMILES: CCC(CCC#C)O
• InChI: InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h1,7-8H,4-6H2,2H3
• InChIKey: OOKKLYNRILHHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-6-yn-3-ol
• IUPAC Traditional name: hept-6-yn-3-ol
• Synonyms: hept-6-yn-3-ol

Database IDs

• MDL Number: MFCD16091692
• PubChem SID: 164295042
• PubChem CID: 13113267

CALCULATED PROPERTIES

• Acid pKa: 18.190825
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3818332
• LogD (pH = 7.4): 1.3818333
• Log P: 1.3818333
• Molar Refractivity: 34.1403 cm^3
• Polarizability: 13.144973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%