Summary

IMPPAT Phytochemical identifier: IMPHY015852

Phytochemical name: Amyl anisate

Synonymous chemical names:
n-amyl anisoate

External chemical identifiers:
CID:243793, ZINC:ZINC000001684891, SureChEMBL:SCHEMBL1987834

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Chemical structure information

SMILES:
CCCCCOC(=O)c1ccc(cc1)OC

InChI:
InChI=1S/C13H18O3/c1-3-4-5-10-16-13(14)11-6-8-12(15-2)9-7-11/h6-9H,3-5,10H2,1-2H3

InChIKey:
DNJKWCMASVISFH-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)cccccc6))OC

Functional groups:
cC(=O)OC, 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: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: -0.212

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Chemical structure download