Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002062

Phytochemical name: 4-Pentenal

Synonymous chemical names:
4-pentenal

External chemical identifiers:
CID:CID_16418, ChEBI:CHEBI:173318, ZINC:ZINC000002038899, FDASRS:71K1W8950B, SureChEMBL:SCHEMBL26598, MolPort-006-113-891

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Chemical structure information

SMILES:
C=CCCC=O

InChI:
InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2

InChIKey:
QUMSUJWRUHPEEJ-UHFFFAOYSA-N

DeepSMILES:
C=CCCC=O

Functional groups:
C=CC, 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: 1.847

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Chemical structure download