1-ethynyl-2-methyl-5-(propan-2-yl)cyclohexan-1-ol

• ChemBase ID: 119847
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: C1(C#C)(CC(CCC1C)C(C)C)O
• Canonical SMILES: C#CC1(O)CC(CCC1C)C(C)C
• InChI: InChI=1S/C12H20O/c1-5-12(13)8-11(9(2)3)7-6-10(12)4/h1,9-11,13H,6-8H2,2-4H3
• InChIKey: UNRBJPBPUKHWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2-methyl-5-(propan-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: 1-ethynyl-5-isopropyl-2-methylcyclohexan-1-ol
• Synonyms: 1-ethynyl-5-isopropyl-2-methylcyclohexanol

Database IDs

• PubChem SID: 162108186
• PubChem CID: 42648443

CALCULATED PROPERTIES

• Acid pKa: 17.12039
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.816125
• LogD (pH = 7.4): 2.816125
• Log P: 2.816125
• Molar Refractivity: 54.9151 cm^3
• Polarizability: 21.633661 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds