Summary

IMPPAT Phytochemical identifier: IMPHY016644

Phytochemical name: 2-Octenoic acid, ethyl ester

Synonymous chemical names:
ethyl 2-octenoate

External chemical identifiers:
CID:5364399, ZINC:ZINC000002040380, FDASRS:44BPD919TX, SureChEMBL:SCHEMBL872985, MolPort-003-913-208

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Chemical structure information

SMILES:
CCCCC/C=C/C(=O)OCC

InChI:
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+

InChIKey:
AISZSTYLOVXFII-CMDGGOBGSA-N

DeepSMILES:
CCCCC/C=C/C=O)OCC

Functional groups:
C/C=C/C(=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 esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.073

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Chemical structure download