3,7,11,15-tetramethylhexadec-1-yn-3-ol

• ChemBase ID: 118989
• Molecular Formular: C20H38O
• Molecular Mass: 294.51512
• Monoisotopic Mass: 294.29226584
• SMILES: C(#C)C(O)(CCCC(CCCC(CCCC(C)C)C)C)C
• Canonical SMILES: C#CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C
• InChI: InChI=1S/C20H38O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h1,17-19,21H,8-16H2,2-6H3
• InChIKey: MULUCORRSAVKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11,15-tetramethylhexadec-1-yn-3-ol
• IUPAC Traditional name: 3,7,11,15-tetramethylhexadec-1-yn-3-ol
• Synonyms: 3,7,11,15-tetramethylhexadec-1-yn-3-ol

Database IDs

• PubChem SID: 162107228
• PubChem CID: 119867

CALCULATED PROPERTIES

• Acid pKa: 15.888892
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.680493
• LogD (pH = 7.4): 6.680493
• Log P: 6.680493
• Molar Refractivity: 93.6793 cm^3
• Polarizability: 37.140907 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds