Summary

IMPPAT Phytochemical identifier: IMPHY009738

Phytochemical name: Cyclododecanone

Synonymous chemical names:
cyclododecanone

External chemical identifiers:
CID:13246, ChEMBL:CHEMBL1883853, ZINC:ZINC000003860296, FDASRS:WL053118A9, SureChEMBL:SCHEMBL190509, MolPort-000-727-778

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Chemical structure information

SMILES:
O=C1CCCCCCCCCCC1

InChI:
InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2

InChIKey:
SXVPOSFURRDKBO-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCCCCCCC%12

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCC1

Scaffold Graph/Node level:
OC1CCCCCCCCCCC1

Scaffold Graph level:
CC1CCCCCCCCCCC1

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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: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 0.302

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Chemical structure download