3,7-dimethyloct-6-en-1-yn-3-ol

• ChemBase ID: 118938
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C(#C)C(O)(CCC=C(C)C)C
• Canonical SMILES: C#CC(CCC=C(C)C)(O)C
• InChI: InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3
• InChIKey: YWTIDNZYLFTNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-en-1-yn-3-ol
• IUPAC Traditional name: 3,7-dimethyloct-6-en-1-yn-3-ol
• Synonyms: 3,7-dimethyloct-6-en-1-yn-3-ol

Database IDs

• PubChem SID: 162107207
• PubChem CID: 62842

CALCULATED PROPERTIES

• Acid pKa: 16.004442
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1443257
• LogD (pH = 7.4): 2.1443257
• Log P: 2.1443257
• Molar Refractivity: 48.6241 cm^3
• Polarizability: 18.442972 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true