Summary

IMPPAT Phytochemical identifier: IMPHY017508

Phytochemical name: 2-Methyl-4-(1-methylethyl)-2-cyclohexenone

Synonymous chemical names:
2-methyl-4(1-methylethyl-2-cyclohexenone

External chemical identifiers:
CID:573574, SureChEMBL:SCHEMBL3986484

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Chemical structure information

SMILES:
CC(C1CCC(=O)C(=C1)C)C

InChI:
InChI=1S/C10H16O/c1-7(2)9-4-5-10(11)8(3)6-9/h6-7,9H,4-5H2,1-3H3

InChIKey:
BPIZZOZTEBWEPT-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)C=C6)C))))))C

Functional groups:
CC=C(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 2.367

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Chemical structure download