Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016254

Phytochemical name: 2,6-Octadienal

Synonymous chemical names:
2,6-octadienal

External chemical identifiers:
CID:CID_6365761, ZINC:ZINC000001850341, FDASRS:738653D6CR, SureChEMBL:SCHEMBL245164

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Chemical structure information

SMILES:
C/C=C/CC/C=C/C=O

InChI:
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6+

InChIKey:
CBXNRMOWVZUZQA-BLWKUPHCSA-N

DeepSMILES:
C/C=C/CC/C=C/C=O

Functional groups:
C/C=C/C, C/C=C/C=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty aldehydes

NP-Likeness score: 2.694

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Chemical structure download