prop-1-yn-1-ylcyclohexane

• ChemBase ID: 112858
• Molecular Formular: C9H14
• Molecular Mass: 122.20746
• Monoisotopic Mass: 122.10955045
• SMILES: CC#CC1CCCCC1
• Canonical SMILES: CC#CC1CCCCC1
• InChI: InChI=1S/C9H14/c1-2-6-9-7-4-3-5-8-9/h9H,3-5,7-8H2,1H3
• InChIKey: IWDWSCMNLSLHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-1-yn-1-ylcyclohexane
• IUPAC Traditional name: prop-1-yn-1-ylcyclohexane
• Synonyms: 1-CYCLOHEXYL-1-PROPYNE

Database IDs

• PubChem SID: 162106868
• PubChem CID: 140417

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.428275
• LogD (pH = 7.4): 3.428275
• Log P: 3.428275
• Molar Refractivity: 40.718 cm^3
• Polarizability: 15.513976 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226237

MP Biomedicals Rare Chemical collection