Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018205

Phytochemical name: Ethyl 2-octynoate

Synonymous chemical names:
Ethyl 2-octynoate

External chemical identifiers:
CID:CID_66338, ZINC:ZINC000001621003, FDASRS:XTH780U0N3, SureChEMBL:SCHEMBL1089589, Molport-001-797-366

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Chemical structure information

SMILES:
CCCCCC#CC(=O)OCC

InChI:
InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3

InChIKey:
QPMDWYXUSMRVKT-UHFFFAOYSA-N

DeepSMILES:
CCCCCC#CC=O)OCC

Functional groups:
CC#CC(=O)OC

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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 acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.704

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Chemical structure download