Summary

IMPPAT Phytochemical identifier: IMPHY016356

Phytochemical name: 3-Dodecyne

Synonymous chemical names:
3-dodecyne

External chemical identifiers:
CID:138834, ZINC:ZINC000002564127, SureChEMBL:SCHEMBL9015963

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Chemical structure information

SMILES:
CCCCCCCCC#CCC

InChI:
InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-5,7,9-12H2,1-2H3

InChIKey:
ZFAGQZXKTQFQLE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC#CCC

Functional groups:
CC#CC

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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

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.884

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Chemical structure download