Summary

IMPPAT Phytochemical identifier: IMPHY003334

Phytochemical name: 3-Hexenal

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

External chemical identifiers:
CID:643139, ZINC:ZINC000001843472, FDASRS:BS0QS8NC0S, SureChEMBL:SCHEMBL310058

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Chemical structure information

SMILES:
CC/C=C/CC=O

InChI:
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+

InChIKey:
GXANMBISFKBPEX-ONEGZZNKSA-N

DeepSMILES:
CC/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: 2.598

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Chemical structure download