Summary

IMPPAT Phytochemical identifier: IMPHY003400

Phytochemical name: 3,5,5-Trimethyl-2-cyclopenten-1-one

Synonymous chemical names:
3,5,5-trimethyl-2-cyclopenten-1-one,

External chemical identifiers:
CID:32240, SureChEMBL:SCHEMBL1867990

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Chemical structure information

SMILES:
CC1=CC(=O)C(C1)(C)C

InChI:
InChI=1S/C8H12O/c1-6-4-7(9)8(2,3)5-6/h4H,5H2,1-3H3

InChIKey:
AVXVDNJFGZNVAB-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CC5)C)C

Functional groups:
CC1=CC(=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: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 2.202

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Chemical structure download