Summary

IMPPAT Phytochemical identifier: IMPHY015399

Phytochemical name: 5,5-Dimethyl-2(5H)-furanone

Synonymous chemical names:
5,5-dimethyl-2(5h)furanone

External chemical identifiers:
CID:29909, ChEBI:173379, ZINC:ZINC000002035722, FDASRS:0HJB56V40L, SureChEMBL:SCHEMBL3834814

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Chemical structure information

SMILES:
O=C1C=CC(O1)(C)C

InChI:
InChI=1S/C6H8O2/c1-6(2)4-3-5(7)8-6/h3-4H,1-2H3

InChIKey:
YNKQMZRTPPVLLL-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCO5)C)C

Functional groups:
O=C1C=CCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP-Likeness score: 3.217

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Chemical structure download