Summary

IMPPAT Phytochemical identifier: IMPHY002105

Phytochemical name: 1-(3-Methylfuran-2-yl)ethan-1-one

Synonymous chemical names:
2-acetyl-3-methylfuran

External chemical identifiers:
CID:12281224, ZINC:ZINC000013306796, SureChEMBL:SCHEMBL5319584, MolPort-022-146-763

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Chemical structure information

SMILES:
CC(=O)c1occc1C

InChI:
InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3

InChIKey:
RJBGVAIXGHZIDY-UHFFFAOYSA-N

DeepSMILES:
CC=O)coccc5C

Functional groups:
cC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: -0.216

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Chemical structure download