tetradeca-1,7,13-triyne

• ChemBase ID: 112829
• Molecular Formular: C14H18
• Molecular Mass: 186.29272
• Monoisotopic Mass: 186.14085058
• SMILES: C#CCCCCC#CCCCCC#C
• Canonical SMILES: C#CCCCCC#CCCCCC#C
• InChI: InChI=1S/C14H18/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h1-2H,5-12H2
• InChIKey: ZJHGXKCKUOFPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradeca-1,7,13-triyne
• IUPAC Traditional name: tetradeca-1,7,13-triyne
• Synonyms: 1,7,13-TETRADECATRIYNE

Database IDs

• CAS Number: 872-21-9
• PubChem SID: 162097721
• PubChem CID: 25022195

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6580844
• LogD (pH = 7.4): 4.6580844
• Log P: 4.6580844
• Molar Refractivity: 62.500797 cm^3
• Polarizability: 23.274786 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226049

MP Biomedicals Rare Chemical collection