Summary

IMPPAT Phytochemical identifier: IMPHY017439

Phytochemical name: 2-Butanone, 1-(2-furyl)-3-methyl-

Synonymous chemical names:
1-(2-furanyl)-3-methyl-2-butanone

External chemical identifiers:
CID:538089, SureChEMBL:SCHEMBL13546078

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Chemical structure information

SMILES:
O=C(C(C)C)Cc1ccco1

InChI:
InChI=1S/C9H12O2/c1-7(2)9(10)6-8-4-3-5-11-8/h3-5,7H,6H2,1-2H3

InChIKey:
RFSKZVYZNCOJCE-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C))Ccccco5

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: Organoheterocyclic compounds

ClassyFire Class: Heteroaromatic compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Furans

NP-Likeness score: -0.147

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Chemical structure download