Summary

IMPPAT Phytochemical identifier: IMPHY017770

Phytochemical name: 4-Butyl-cyclohexen-3-one

Synonymous chemical names:
4-butylcyclohexen-3-one

External chemical identifiers:
CID:81795502

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Chemical structure information

SMILES:
CCCCC1=CCC(=O)CC1

InChI:
InChI=1S/C10H16O/c1-2-3-4-9-5-7-10(11)8-6-9/h5H,2-4,6-8H2,1H3

InChIKey:
IDKGUPRQRXCLKC-UHFFFAOYSA-N

DeepSMILES:
CCCCC=CCC=O)CC6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CCC1

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-Likeness score: 1.593

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Chemical structure download