Summary

IMPPAT Phytochemical identifier: IMPHY017336

Phytochemical name: 1-Phenyl-5-heptene-1,3-diyne

Synonymous chemical names:
1-phenylhept-5-ena-1,3-diyne

External chemical identifiers:
CID:5281154, ChEBI:668

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Chemical structure information

SMILES:
C/C=C/C#CC#Cc1ccccc1

InChI:
InChI=1S/C13H10/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-3,6,8-9,11-12H,1H3/b3-2+

InChIKey:
OQOPFMDMSRLRRH-NSCUHMNNSA-N

DeepSMILES:
C/C=C/C#CC#Ccccccc6

Functional groups:
cC#CC#C/C=C/C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols, Hydrocarbons

NP-Likeness score: 1.515

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Chemical structure download