Summary

IMPPAT Phytochemical identifier: IMPHY004934

Phytochemical name: Tiglic aldehyde

Synonymous chemical names:
(e)-2-methyl-2-butenal, (e)-2-methylbut-2-enal, 2-methyl-2-butenal

External chemical identifiers:
CID:5321950, ChEMBL:CHEMBL53493, ZINC:ZINC000001577193, FDASRS:27ZVE2K81C, SureChEMBL:SCHEMBL282722, MolPort-001-792-101

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Chemical structure information

SMILES:
C/C=C(/C=O)C

InChI:
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+

InChIKey:
ACWQBUSCFPJUPN-HWKANZROSA-N

DeepSMILES:
C/C=C/C=O))C

Functional groups:
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: 2.411

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Chemical structure download