Summary

IMPPAT Phytochemical identifier: IMPHY016647

Phytochemical name: Ethyl 3-oxohexanoate

Synonymous chemical names:
ethyl 3-oxohexanoate

External chemical identifiers:
CID:238498, ChEBI:18119, ZINC:ZINC000005977893, FDASRS:8Q1AHG710E, SureChEMBL:SCHEMBL21832, MolPort-000-881-462

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Chemical structure information

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

InChI:
InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3

InChIKey:
KQWWVLVLVYYYDT-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)CC=O)OCC

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Keto acids and derivatives

ClassyFire Subclass: Beta-keto acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.542

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Chemical structure download