Summary

IMPPAT Phytochemical identifier: IMPHY007855

Phytochemical name: Cyclododecyne

Synonymous chemical names:
cyclododecyne

External chemical identifiers:
CID:136909, ChEBI:37819, SureChEMBL:SCHEMBL563490

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Chemical structure information

SMILES:
C1CCCCCC#CCCCC1

InChI:
InChI=1S/C12H20/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-10H2

InChIKey:
BYDOJAHKOHCERE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC#CCCCC%12

Functional groups:
CC#CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1#CCCCCCCCCCC1

Scaffold Graph/Node level:
C1CCCCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Acetylenes

NP Classifier Biosynthetic pathway: Fatty acids, Alkaloids

NP-Likeness score: 1.162

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Chemical structure download