Summary

IMPPAT Phytochemical identifier: IMPHY015834

Phytochemical name: Methyl 5-hexenoate

Synonymous chemical names:
methyl hex-5-enoate

External chemical identifiers:
CID:520082, ZINC:ZINC000002567301, SureChEMBL:SCHEMBL514869, MolPort-028-746-643

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Chemical structure information

SMILES:
C=CCCCC(=O)OC

InChI:
InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H3

InChIKey:
ASKDFGVMJZMYEM-UHFFFAOYSA-N

DeepSMILES:
C=CCCCC=O)OC

Functional groups:
C=CC, COC(C)=O

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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 Acids and Conjugates, Fatty esters

NP Classifier Class: Unsaturated fatty acids, Wax monoesters

NP-Likeness score: 0.962

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Chemical structure download