Summary

IMPPAT Phytochemical identifier: IMPHY017203

Phytochemical name: 4,6,6-Trimethylcyclohex-1-ene-1-carbaldehyde

Synonymous chemical names:
2,2,4-trimethylcyclohexene-carboxaldehyde

External chemical identifiers:
CID:21263742, SureChEMBL:SCHEMBL7027026

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Chemical structure information

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

InChI:
InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h5,7-8H,4,6H2,1-3H3

InChIKey:
PWFBZZTXVTYUMA-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCCC6C)C)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organic oxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.252

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Chemical structure download