Summary

IMPPAT Phytochemical identifier: IMPHY003377

Phytochemical name: 4-Octylcyclopentane-1,3-dione

Synonymous chemical names:
tsibulin 1

External chemical identifiers:
CID:180441, ChEBI:174070, SureChEMBL:SCHEMBL2812341

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Chemical structure information

SMILES:
CCCCCCCCC1CC(=O)CC1=O

InChI:
InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-11-9-12(14)10-13(11)15/h11H,2-10H2,1H3

InChIKey:
SKPOJVSKGJMOJV-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCC=O)CC5=O

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(=O)C1

Scaffold Graph/Node level:
OC1CCC(O)C1

Scaffold Graph level:
CC1CCC(C)C1

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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: Polyketides

NP-Likeness score: 1.258

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Chemical structure download