Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007971

Phytochemical name: 3-Methyl-1-(3-methylfuran-2-yl)butan-1-one

Synonymous chemical names:
elsholtzia ketone, elsholtziaketone, elscholtzia ketone, elscholtziaketone, Elsholtzia ketone

External chemical identifiers:
CID:CID_521240, SureChEMBL:SCHEMBL10343330, MolPort-035-360-642

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Chemical structure information

SMILES:
CC(CC(=O)c1occc1C)C

InChI:
InChI=1S/C10H14O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-5,7H,6H2,1-3H3

InChIKey:
MYPGRLGQLDFZMK-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)coccc5C))))))))C

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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 0.313

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Chemical structure download