Summary

IMPPAT Phytochemical identifier: IMPHY017951

Phytochemical name: 2-Formyl-1,1,5-trimethylcyclohexa-2,5-dien-4-one

Synonymous chemical names:
2-formyl-1,1,5-trimethylcyclohexa-2,5-dien-4-one

Chemical structure information

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

InChI:
InChI=1S/C10H12O2/c1-7-5-10(2,3)8(6-11)4-9(7)12/h4-6H,1-3H3

InChIKey:
CNXDUKOIOUAQPE-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=O)C=CC6C)C)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC=C1

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: Monoterpenoids

NP-Likeness score: 2.431

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Chemical structure download