Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013072

Phytochemical name: 3-Acetyl-2,5-dimethylfuran

Synonymous chemical names:
3-acetyl-2,5-dimethyl furan

External chemical identifiers:
CID:CID_61527, ChEMBL:CHEMBL1894194, ChEBI:CHEBI:167367, ZINC:ZINC000001602945, FDASRS:798V2T7ZBV, SureChEMBL:SCHEMBL873084, MolPort-001-769-614

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Chemical structure information

SMILES:
Cc1oc(c(c1)C(=O)C)C

InChI:
InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3

InChIKey:
KBSVBCHYXYXDAG-UHFFFAOYSA-N

DeepSMILES:
Ccoccc5)C=O)C)))C

Functional groups:
coc, cC(C)=O

Link to spectral information:
MSBNK-Eawag-EQ00063502, MSBNK-Eawag-EQ00063503, MSBNK-Eawag-EQ00063501

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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: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Furans

NP-Likeness score: -0.818

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Chemical structure download