HEX

HEXANE

Created:	1999-07-08
Last modified:	2011-06-04

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104 entries where HEX is found as a standalone ligand1 entries where HEX is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	0

2D diagram of HEX

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Chemical Component Summary
Name	HEXANE
Systematic Name (OpenEye OEToolkits)	hexane
Formula	C₆ H₁₄
Molecular Weight	86.175
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	CCCCCC
SMILES	CACTVS	3.341	CCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCC
Canonical SMILES	CACTVS	3.341	CCCCCC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCC
InChI	InChI	1.03	InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
InChIKey	InChI	1.03	VLKZOEOYAKHREP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	8058
ChEMBL	CHEMBL15939
ChEBI	CHEBI:29021
CCDC/CSD	AHEDUN, ABICAP, AFOREV, AHAVUA, AGISUF, AGEHEZ, ALEXOG, ACAMAV, AMEXOG, ADIWUG, ADEBAO, AKAXIV, AKUTOR, AJENAE, ADUBOR, AFOKEL, AKIKAH, AGITAM, AMANAD, AMESIV, ADITUD, AKUBIS, ABOPUF, AGUCUB, AFIJAA, ADOLAI, ACAZEM, AHUNOH, ALIMUD, AMUJEY, AHUFOA, AFEQAD, ALEPIQ, AHUSUT, ADEDIY, ACEHIZ, AGAGIY, ADOPIT, ABILPU10, AKIQET, AKIQAP, AKIYEB, AKIYOL, AKOXEG, ANIGUC, ALOWOQ, ANIHEN, AMOBOW

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.