Summary

IMPPAT Phytochemical identifier: IMPHY009780

Phytochemical name: Heptyl salicylate

Synonymous chemical names:
heptyl salicylate, n-heptyl salicylate

External chemical identifiers:
CID:80420, ZINC:ZINC000100080978, SureChEMBL:SCHEMBL2287223

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Chemical structure information

SMILES:
CCCCCCCOC(=O)c1ccccc1O

InChI:
InChI=1S/C14H20O3/c1-2-3-4-5-8-11-17-14(16)12-9-6-7-10-13(12)15/h6-7,9-10,15H,2-5,8,11H2,1H3

InChIKey:
UGHVXXDQKXLCID-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)cccccc6O

Functional groups:
cC(=O)OC, cO

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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: 0.082

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Chemical structure download