Summary

IMPPAT Phytochemical identifier: IMPHY017278

Phytochemical name: Hexyl anisate

Synonymous chemical names:
hexyl-4-methoxy benzoate

External chemical identifiers:
CID:328893, ZINC:ZINC000001568942, SureChEMBL:SCHEMBL22498317

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Chemical structure information

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

InChI:
InChI=1S/C14H20O3/c1-3-4-5-6-11-17-14(15)12-7-9-13(16-2)10-8-12/h7-10H,3-6,11H2,1-2H3

InChIKey:
DUALVGKOWZJXLR-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=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: -0.137

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Chemical structure download