Summary

IMPPAT Phytochemical identifier: IMPHY015214

Phytochemical name: 2,3,5-Trimethyl-2-cyclopentenone

Synonymous chemical names:
2,3,5-trimethylcyclopent-2- en-1-one

External chemical identifiers:
CID:41126, FDASRS:T2VPY5O92H, SureChEMBL:SCHEMBL2806741

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Chemical structure information

SMILES:
CC1CC(=C(C1=O)C)C

InChI:
InChI=1S/C8H12O/c1-5-4-6(2)8(9)7(5)3/h6H,4H2,1-3H3

InChIKey:
HNZWNWPTJZTRTK-UHFFFAOYSA-N

DeepSMILES:
CCCC=CC5=O))C))C

Functional groups:
CC1=C(C)C(=O)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

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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: Menthane monoterpenoids

NP-Likeness score: 1.522

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Chemical structure download