dodec-5-yne

• ChemBase ID: 112819
• Molecular Formular: C12H22
• Molecular Mass: 166.30308
• Monoisotopic Mass: 166.1721507
• SMILES: CCCCCCC#CCCCC
• Canonical SMILES: CCCCCCC#CCCCC
• InChI: InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-9,11H2,1-2H3
• InChIKey: JQPXWRQCSIYOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodec-5-yne
• IUPAC Traditional name: dodec-5-yne
• Synonyms: 5-DODECYNE

Database IDs

• CAS Number: 19780-12-2
• PubChem SID: 162098285
• PubChem CID: 140583

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3832564
• LogD (pH = 7.4): 5.3832564
• Log P: 5.3832564
• Molar Refractivity: 56.3756 cm^3
• Polarizability: 21.799913 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05226035

MP Biomedicals Rare Chemical collection