Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011670

Phytochemical name: Methyl 3-butenoate

Synonymous chemical names:
methyl but-3-enoate

External chemical identifiers:
CID:CID_77314, ZINC:ZINC000000389875, SureChEMBL:SCHEMBL183554, MolPort-001-792-904

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Chemical structure information

SMILES:
COC(=O)CC=C

InChI:
InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3H,1,4H2,2H3

InChIKey:
GITITJADGZYSRL-UHFFFAOYSA-N

DeepSMILES:
COC=O)CC=C

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

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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

NP-Likeness score: 0.728

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Chemical structure download