Summary

IMPPAT Phytochemical identifier: IMPHY017426

Phytochemical name: Butyl (2E)-2-hexenoate

Synonymous chemical names:
butyl (e)-2-hexenoate

External chemical identifiers:
CID:5370502, SureChEMBL:SCHEMBL6661633

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Chemical structure information

SMILES:
CCCCOC(=O)/C=C/CCC

InChI:
InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+

InChIKey:
OPVSKLFHWQRZKR-BQYQJAHWSA-N

DeepSMILES:
CCCCOC=O)/C=C/CCC

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: 0.919

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Chemical structure download