Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001818

Phytochemical name: 3,3-Dimethylacrylic acid

Synonymous chemical names:
methyl-crotonic-acid, betabeta-dimethylacrylic acid

External chemical identifiers:
CID:CID_10931, ChEMBL:CHEMBL115725, ChEBI:CHEBI:37127, ZINC:ZINC000000967396, FDASRS:EKV8I38F9I, SureChEMBL:SCHEMBL58395, MolPort-000-676-892

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Chemical structure information

SMILES:
CC(=CC(=O)O)C

InChI:
InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)

InChIKey:
YYPNJNDODFVZLE-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)O)))C

Functional groups:
CC(C)=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: Branched fatty acids

NP-Likeness score: 1.587

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Chemical structure download