Summary

IMPPAT Phytochemical identifier: IMPHY016176

Phytochemical name: Cyclohexa-1,3-diene-1-carbaldehyde

Synonymous chemical names:
1,3-cyclohexadiene-1-carboxaldehyde

External chemical identifiers:
CID:10964430, SureChEMBL:SCHEMBL322429

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Chemical structure information

SMILES:
C1CC=CC=C1C=O

InChI:
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-2,4,6H,3,5H2

InChIKey:
LQXUYPKOOOUVJB-UHFFFAOYSA-N

DeepSMILES:
CCC=CC=C6C=O

Functional groups:
O=CC1=CC=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=C1

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-Likeness score: 2.742

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Chemical structure download