Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002576

Phytochemical name: Acetoxyacetone

Synonymous chemical names:
acetoxyacetone, acetol acetate

External chemical identifiers:
CID:CID_11593, ChEBI:CHEBI:173422, ZINC:ZINC000001640814, FDASRS:CM71768T6Q, SureChEMBL:SCHEMBL36403, MolPort-003-925-023

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Chemical structure information

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

InChI:
InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3

InChIKey:
DBERHVIZRVGDFO-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCC=O)C

Functional groups:
COC(C)=O, CC(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: 0.544

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Chemical structure download