Summary

IMPPAT Phytochemical identifier: IMPHY005529

Phytochemical name: 3-Octenal

Synonymous chemical names:
3-octenal, trans-3-octenal

External chemical identifiers:
CID:5283325, FDASRS:9526842L2N, SureChEMBL:SCHEMBL532275

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Chemical structure information

SMILES:
CCCC/C=C/CC=O

InChI:
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h5-6,8H,2-4,7H2,1H3/b6-5+

InChIKey:
WDWAUVJQFVTKEW-AATRIKPKSA-N

DeepSMILES:
CCCC/C=C/CC=O

Functional groups:
C/C=C/C, CC=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: 2.529

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Chemical structure download