OCT

N-OCTANE

Created:	1999-07-08
Last modified:	2024-09-27

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186 entries where OCT is found as a standalone ligand5 entries where OCT is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	0

2D diagram of OCT

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Chemical Component Summary
Name	N-OCTANE
Systematic Name (OpenEye OEToolkits)	octane
Formula	C₈ H₁₈
Molecular Weight	114.229
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	CCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCC
Canonical SMILES	CACTVS	3.341	CCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCC
InChI	InChI	1.03	InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChIKey	InChI	1.03	TVMXDCGIABBOFY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	356
ChEMBL	CHEMBL134886
ChEBI	CHEBI:17590
CCDC/CSD	IKAMUC, VEVLOY, SEJBUH, EVEJIY, LANPEW, QACVIA, OCTANE12, QOFNOP, NEDROF, JEHYUR, MORNAK, BUXXAV, COMPIG, EVEJEU, ERULOT, HUZZEJ, EGOREZ, ARAJIN, JOLYIU, REJBUE, ONOXAR, LIZDII, ASUMIM, GETJOG, ARAJOT, XEHQEI, ONIYUG, BOJTIG, JIWLOT, COSQOQ, PEJCUF, DOMXOU, NUJWUM, OSATAF, OCTANE10, VEFYIP, LELHAP

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.