Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003917

Phytochemical name: 2-Acetyl-5-methylfuran

Synonymous chemical names:
furan, 2-acetyl-5-methyl, 2-acetyl-5-methylfuran, 2-acetyl-5-methyl-furan

External chemical identifiers:
CID:CID_14514, ChEMBL:CHEMBL455506, ChEBI:CHEBI:562752, ZINC:ZINC000001596545, FDASRS:IY49408H2O, SureChEMBL:SCHEMBL183532, MolPort-001-769-615

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Chemical structure information

SMILES:
Cc1ccc(o1)C(=O)C

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

InChIKey:
KEFJLCGVTHRGAH-UHFFFAOYSA-N

DeepSMILES:
Ccccco5)C=O)C

Functional groups:
coc, cC(C)=O

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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: -0.657

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Chemical structure download