Summary

IMPPAT Phytochemical identifier: IMPHY016688

Phytochemical name: Hexyl nicotinate

Synonymous chemical names:
hexyl nicotinate

External chemical identifiers:
CID:90202, ChEMBL:CHEMBL1474122, ZINC:ZINC000001698697, FDASRS:BN07PB44IV, SureChEMBL:SCHEMBL285214, MolPort-003-912-930

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Chemical structure information

SMILES:
CCCCCCOC(=O)c1cccnc1

InChI:
InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3

InChIKey:
RVYGVBZGSFLJKH-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)ccccnc6

Functional groups:
cC(=O)OC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccncc1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridinecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.447

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Chemical structure download