Summary

IMPPAT Phytochemical identifier: IMPHY012166

Phytochemical name: 2-Butenoic acid

Synonymous chemical names:
2-butenoic acid

External chemical identifiers:
CID:19499, ChEMBL:CHEMBL3185203, ChEBI:17217, SureChEMBL:SCHEMBL22034, MolPort-004-288-308

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Chemical structure information

SMILES:
CC=CC(=O)O

InChI:
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)

InChIKey:
LDHQCZJRKDOVOX-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)O

Functional groups:
CC=CC(=O)O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Unsaturated fatty acids

NP-Likeness score: 1.231

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Chemical structure download