Summary

IMPPAT Phytochemical identifier: IMPHY010130

Phytochemical name: 4-(5-Methyl-2-furyl)-3-buten-2-one

Synonymous chemical names:
4-(5-methyl-2-furyl)-3-buten-2-one

External chemical identifiers:
CID:6075631, ChEMBL:CHEMBL1496532, ZINC:ZINC000000259259, SureChEMBL:SCHEMBL14793134, MolPort-001-782-157

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Chemical structure information

SMILES:
CC(=O)/C=C/c1ccc(o1)C

InChI:
InChI=1S/C9H10O2/c1-7(10)3-5-9-6-4-8(2)11-9/h3-6H,1-2H3/b5-3+

InChIKey:
FKNBELIGEMXLJS-HWKANZROSA-N

DeepSMILES:
CC=O)/C=C/cccco5)C

Functional groups:
c/C=C/C(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: Organoheterocyclic compounds

ClassyFire Class: Heteroaromatic compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Furans

NP-Likeness score: -0.179

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Chemical structure download