1-ethynyl-4-octylbenzene

• ChemBase ID: 79481
• Molecular Formular: C16H22
• Molecular Mass: 214.34588
• Monoisotopic Mass: 214.1721507
• SMILES: C#Cc1ccc(cc1)CCCCCCCC
• Canonical SMILES: CCCCCCCCc1ccc(cc1)C#C
• InChI: InChI=1S/C16H22/c1-3-5-6-7-8-9-10-16-13-11-15(4-2)12-14-16/h2,11-14H,3,5-10H2,1H3
• InChIKey: FPSPMWQTTQJAGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-octylbenzene
• IUPAC Traditional name: 1-ethynyl-4-octylbenzene
• Synonyms: 1-Eth-1-ynyl-4-octylbenzene; 4-n-Octylphenylacetylene

Database IDs

• CAS Number: 79887-13-1
• MDL Number: MFCD00173881
• PubChem SID: 162044244
• PubChem CID: 2775127

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.749483
• LogD (pH = 7.4): 5.749483
• Log P: 5.749483
• Molar Refractivity: 68.4785 cm^3
• Polarizability: 27.658655 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false