Summary

IMPPAT Phytochemical identifier: IMPHY017068

Phytochemical name: 1-Acetylcyclohexene

Synonymous chemical names:
1-acetyl cyclohexene, 1-cyclohexen-1-yl-methyl ketone

External chemical identifiers:
CID:13612, ZINC:ZINC000003860149, FDASRS:7539U6WQBL, SureChEMBL:SCHEMBL310711, MolPort-001-781-465

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Chemical structure information

SMILES:
CC(=O)C1=CCCCC1

InChI:
InChI=1S/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3

InChIKey:
LTYLUDGDHUEBGX-UHFFFAOYSA-N

DeepSMILES:
CC=O)C=CCCCC6

Functional groups:
CC=C(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: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 0.507

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Chemical structure download