CNS

HEXADECYL OCTANOATE

Created: 2004-08-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count0
Bond Count73
Aromatic Bond Count0
2D diagram of CNS
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Chemical Component Summary

NameHEXADECYL OCTANOATE
Systematic Name (OpenEye OEToolkits)hexadecyl octanoate
FormulaC24 H48 O2
Molecular Weight368.637
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OCCCCCCCCCCCCCCCC)CCCCCCC
SMILESCACTVS3.341CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
Canonical SMILESCACTVS3.341 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC
InChIInChI1.03 InChI=1S/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h3-23H2,1-2H3
InChIKeyInChI1.03 DWMMZQMXUWUJME-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB02425 
NameHexadecyl Octanoate
Groups experimental
Synonyms
  • Hexadecyl caprylate
  • Hexadecyl Octanoate
  • Cetyl octanoate
  • Cetyl caprylate
  • Caprylic acid, cetyl ester
CAS number29710-31-4

Drug Targets

NameTarget SequencePharmacological ActionActions
HTH-type transcriptional regulator EthRMTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 448864