Summary

IMPPAT Phytochemical identifier: IMPHY015223

Phytochemical name: 2,3-Pentanedione

Synonymous chemical names:
2,3-pentanedione, pentane-2,3-dione

External chemical identifiers:
CID:11747, ChEMBL:CHEMBL192809, ChEBI:52774, ZINC:ZINC000001683666, FDASRS:K4WBE45SCM, SureChEMBL:SCHEMBL106990, MolPort-003-928-409

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Chemical structure information

SMILES:
CCC(=O)C(=O)C

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

InChIKey:
TZMFJUDUGYTVRY-UHFFFAOYSA-N

DeepSMILES:
CCC=O)C=O)C

Functional groups:
CC(=O)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: Oxygenated hydrocarbons

NP-Likeness score: 0.508

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Chemical structure download