Summary

IMPPAT Phytochemical identifier: IMPHY016354

Phytochemical name: 3-Cyclohexen-1-one, 2-isopropyl-5-methyl-

Synonymous chemical names:
3-cyclohexen-1-one 2-isopropyl-5-methyl-

External chemical identifiers:
CID:573534

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Chemical structure information

SMILES:
CC1C=CC(C(=O)C1)C(C)C

InChI:
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-5,7-9H,6H2,1-3H3

InChIKey:
GPUOMCZFJZZLJT-UHFFFAOYSA-N

DeepSMILES:
CCC=CCC=O)C6))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CCC1

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: Thujane monoterpenoids

NP-Likeness score: 2.004

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Chemical structure download