3-methylhept-1-yn-3-ol

• ChemBase ID: 121636
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: C(#C)C(O)(CCCC)C
• Canonical SMILES: CC(C#C)(CCCC)O
• InChI: InChI=1S/C8H14O/c1-4-6-7-8(3,9)5-2/h2,9H,4,6-7H2,1,3H3
• InChIKey: KHKXRZKMAVADSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhept-1-yn-3-ol
• IUPAC Traditional name: 3-methylhept-1-yn-3-ol
• Synonyms: 3-methylhept-1-yn-3-ol

Database IDs

• PubChem SID: 162215989
• PubChem CID: 3950510

CALCULATED PROPERTIES

• Acid pKa: 15.888905
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8183174
• LogD (pH = 7.4): 1.8183174
• Log P: 1.8183174
• Molar Refractivity: 38.6245 cm^3
• Polarizability: 14.989166 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true