Summary

IMPPAT Phytochemical identifier: IMPHY017451

Phytochemical name: 2-Isopropyl-2,5-dimethylcyclohexanone

Synonymous chemical names:
cyclohexanone,2-isopropyl-2,5-dimethyl

External chemical identifiers:
CID:543517

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Chemical structure information

SMILES:
CC1CCC(C(=O)C1)(C)C(C)C

InChI:
InChI=1S/C11H20O/c1-8(2)11(4)6-5-9(3)7-10(11)12/h8-9H,5-7H2,1-4H3

InChIKey:
PFXHRFGMSHIJQV-UHFFFAOYSA-N

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

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1

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: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 1.643

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Chemical structure download