Summary

IMPPAT Phytochemical identifier: IMPHY016393

Phytochemical name: 3-Octyne

Synonymous chemical names:
3-octyne

External chemical identifiers:
CID:84849, ZINC:ZINC000002167276, SureChEMBL:SCHEMBL54934

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Chemical structure information

SMILES:
CCCCC#CCC

InChI:
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-5,7H2,1-2H3

InChIKey:
UDEISTCPVNLKRJ-UHFFFAOYSA-N

DeepSMILES:
CCCCC#CCC

Functional groups:
CC#CC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Acetylenes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.95

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Chemical structure download