Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018174

Phytochemical name: 1,5-Heptadien-3-yne

Synonymous chemical names:
1,5-Heptadien-3-yne

External chemical identifiers:
CID:CID_5368356, FDASRS:5DT9MH8I8L, SureChEMBL:SCHEMBL17393761

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Chemical structure information

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

InChI:
InChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4,6H,1H2,2H3/b6-4+

InChIKey:
AIKGMUZHUHXBCF-GQCTYLIASA-N

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

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Enynes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols, Hydrocarbons

NP-Likeness score: 2.689

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Chemical structure download