cyclotrideca-1,7-diyne

• ChemBase ID: 112827
• Molecular Formular: C13H18
• Molecular Mass: 174.28202
• Monoisotopic Mass: 174.14085058
• SMILES: C1CCC#CCCCCC#CCC1
• Canonical SMILES: C1CCC#CCCCCC#CCC1
• InChI: InChI=1S/C13H18/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h1-5,10-13H2
• InChIKey: JJCWLXCBUFGPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclotrideca-1,7-diyne
• IUPAC Traditional name: cyclotrideca-1,7-diyne
• Synonyms: 1,7-CYCLOTRIDECADIYNE

Database IDs

• CAS Number: 4533-25-9
• PubChem SID: 162097715
• PubChem CID: 138283

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.948806
• LogD (pH = 7.4): 4.948806
• Log P: 4.948806
• Molar Refractivity: 58.5358 cm^3
• Polarizability: 21.793203 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226047

MP Biomedicals Rare Chemical collection