7-methoxy-3,7-dimethyloct-1-yn-3-ol

• ChemBase ID: 118984
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: C(#C)C(O)(CCCC(OC)(C)C)C
• Canonical SMILES: COC(CCCC(C#C)(O)C)(C)C
• InChI: InChI=1S/C11H20O2/c1-6-11(4,12)9-7-8-10(2,3)13-5/h1,12H,7-9H2,2-5H3
• InChIKey: MRVYXSMGQBQJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107369
• PubChem CID: 4418360

CALCULATED PROPERTIES

• Acid pKa: 15.888836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.721917
• LogD (pH = 7.4): 1.721917
• Log P: 1.721917
• Molar Refractivity: 54.3614 cm^3
• Polarizability: 21.202177 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true