1-ethynyl-4-(4-propylcyclohexyl)benzene

• ChemBase ID: 801084
• Molecular Formular: C17H22
• Molecular Mass: 226.35658
• Monoisotopic Mass: 226.1721507
• SMILES: c1(ccc(cc1)C1CCC(CC1)CCC)C#C
• Canonical SMILES: CCCC1CCC(CC1)c1ccc(cc1)C#C
• InChI: InChI=1S/C17H22/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h2,6-7,10-11,15,17H,3,5,8-9,12-13H2,1H3
• InChIKey: HLUVLSYQSNGSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-(4-propylcyclohexyl)benzene
• IUPAC Traditional name: 1-ethynyl-4-(4-propylcyclohexyl)benzene
• Synonyms: 1-Ethynyl-4-(4-propyl-cyclohexyl)-benzene

Database IDs

• CAS Number: 167858-58-4

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.415227
• LogD (pH = 7.4): 5.415227
• Log P: 5.415227
• Molar Refractivity: 71.1725 cm^3
• Polarizability: 28.75797 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%