Summary

IMPPAT Phytochemical identifier: IMPHY015846

Phytochemical name: 2-Butenoic acid, methyl ester, (Z)-

Synonymous chemical names:
methyl (z)-2-butenoate

External chemical identifiers:
CID:643800, ZINC:ZINC000013380319, FDASRS:O53R929OTO, SureChEMBL:SCHEMBL2179903

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Chemical structure information

SMILES:
C/C=CC(=O)OC

InChI:
InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3-

InChIKey:
MCVVUJPXSBQTRZ-ARJAWSKDSA-N

DeepSMILES:
C/C=CC=O)OC

Functional groups:
C/C=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 esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.223

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Chemical structure download