Summary

IMPPAT Phytochemical identifier: IMPHY015330

Phytochemical name: 3-Eicosyne

Synonymous chemical names:
3-eicosyne

External chemical identifiers:
CID:549159, ZINC:ZINC000085663761, SureChEMBL:SCHEMBL161365, MolPort-046-588-228

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCC#CCC

InChI:
InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-20H2,1-2H3

InChIKey:
AQBXRWJMJJJCLI-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCC#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: 0.53

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Chemical structure download