Summary

IMPPAT Phytochemical identifier: IMPHY017095

Phytochemical name: 2-Cyclohexen-1-one, 3,6,6-trimethyl-

Synonymous chemical names:
3,6,6-trimethyl-2-cyclohexen-1-one

External chemical identifiers:
CID:141033, SureChEMBL:SCHEMBL959235

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Chemical structure information

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

InChI:
InChI=1S/C9H14O/c1-7-4-5-9(2,3)8(10)6-7/h6H,4-5H2,1-3H3

InChIKey:
DKUDUXARZQESDM-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CCC6))C)C

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

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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: 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: 2.241

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Chemical structure download