Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014049

Phytochemical name: Acetylacetone

Synonymous chemical names:
2,4-pentanedione

External chemical identifiers:
CID:CID_31261, ChEMBL:CHEMBL191625, ChEBI:CHEBI:14750, ZINC:ZINC000004720638, FDASRS:46R950BP4J, SureChEMBL:SCHEMBL1608, MolPort-000-871-954

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Chemical structure information

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

InChI:
InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

InChIKey:
YRKCREAYFQTBPV-UHFFFAOYSA-N

DeepSMILES:
CC=O)CC=O)C

Functional groups:
CC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP011320

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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: Oxygenated hydrocarbons

NP-Likeness score: 0.486

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Chemical structure download