1-ethynyl-4-(hexyloxy)benzene

• ChemBase ID: 79476
• Molecular Formular: C14H18O
• Molecular Mass: 202.29212
• Monoisotopic Mass: 202.1357652
• SMILES: O(c1ccc(cc1)C#C)CCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)C#C
• InChI: InChI=1S/C14H18O/c1-3-5-6-7-12-15-14-10-8-13(4-2)9-11-14/h2,8-11H,3,5-7,12H2,1H3
• InChIKey: KBIJVGKRGIADQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-(hexyloxy)benzene
• IUPAC Traditional name: 1-ethynyl-4-(hexyloxy)benzene
• Synonyms: 1-eth-1-ynyl-4-(hexyloxy)benzene

Database IDs

• CAS Number: 79887-17-5
• MDL Number: MFCD00173876
• PubChem SID: 162044239
• PubChem CID: 2775117

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.179446
• LogD (pH = 7.4): 4.179446
• Log P: 4.179446
• Molar Refractivity: 60.7691 cm^3
• Polarizability: 24.66524 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true