Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010122

Phytochemical name: Vinyl laurate

Synonymous chemical names:
ethenyl dodecanoate

External chemical identifiers:
CID:CID_75069, ZINC:ZINC000001665027, FDASRS:CP59R9UN62, SureChEMBL:SCHEMBL18055

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Chemical structure information

SMILES:
CCCCCCCCCCCC(=O)OC=C

InChI:
InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3

InChIKey:
GLVVKKSPKXTQRB-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCC=O)OC=C

Functional groups:
C=COC(C)=O

Link to spectral information:
MSBNK-Athens_Univ-AU502105, MSBNK-Athens_Univ-AU502110, MSBNK-Athens_Univ-AU502109, MSBNK-Athens_Univ-AU502106, MSBNK-Athens_Univ-AU502103, MSBNK-Athens_Univ-AU502104, MSBNK-Athens_Univ-AU502102, MSBNK-Athens_Univ-AU502101

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.758

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Chemical structure download