Summary

IMPPAT Phytochemical identifier: IMPHY016545

Phytochemical name: Butanoic acid, 2-methyl-, 4-methoxy-2-(3-methyloxiranyl)phenyl ester

Synonymous chemical names:
butanoic acid,2-methyl-,4-methoxy-2-(3-methyloxiranyl) phenyl ester

External chemical identifiers:
CID:545130, ChEBI:174474

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Chemical structure information

SMILES:
CCC(C(=O)Oc1ccc(cc1C1OC1C)OC)C

InChI:
InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3

InChIKey:
VXWVNVFBEJTTKA-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)Occcccc6COC3C))))))OC))))))))C

Functional groups:
cC1OC1C, cOC, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CO2)cc1

Scaffold Graph/Node level:
C1CCC(C2CO2)CC1

Scaffold Graph level:
C1CCC(C2CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol esters

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 0.859

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Chemical structure download