Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018087

Phytochemical name: 5-Allyl-2-methoxyphenol acetate

Synonymous chemical names:
5-Allyl-2-methoxyphenol acetate

External chemical identifiers:
CID:CID_596380

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Chemical structure information

SMILES:
C=CCc1ccc(c(c1)OC(=O)C)OC

InChI:
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(14-3)12(8-10)15-9(2)13/h4,6-8H,1,5H2,2-3H3

InChIKey:
ITFUXZJPFSNXBV-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6)OC=O)C))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.689

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Chemical structure download