hept-1-yn-1-ylbenzene

• ChemBase ID: 111859
• Molecular Formular: C13H16
• Molecular Mass: 172.26614
• Monoisotopic Mass: 172.12520051
• SMILES: CCCCCC#Cc1ccccc1
• Canonical SMILES: CCCCCC#Cc1ccccc1
• InChI: InChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5H2,1H3
• InChIKey: MDKGOJZZRHBMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-1-yn-1-ylbenzene
• IUPAC Traditional name: hept-1-yn-1-ylbenzene
• Synonyms: 1-PHENYL-1-HEPTYNE

Database IDs

• CAS Number: 14374-45-9
• EC Number: 238-346-1
• PubChem SID: 162096793
• PubChem CID: 84397

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7387857
• LogD (pH = 7.4): 4.7387857
• Log P: 4.7387857
• Molar Refractivity: 55.1351 cm^3
• Polarizability: 22.201769 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true