3-methyldec-1-yn-3-ol

• ChemBase ID: 121805
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: C(#C)C(O)(CCCCCCC)C
• Canonical SMILES: CCCCCCCC(C#C)(O)C
• InChI: InChI=1S/C11H20O/c1-4-6-7-8-9-10-11(3,12)5-2/h2,12H,4,6-10H2,1,3H3
• InChIKey: XWEVMQJXCXXZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216158
• PubChem CID: 221256

CALCULATED PROPERTIES

• Acid pKa: 15.888899
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1520233
• LogD (pH = 7.4): 3.1520233
• Log P: 3.1520233
• Molar Refractivity: 52.4275 cm^3
• Polarizability: 20.524656 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true