4EI

perfluoroheptanoic acid

Created:	2021-07-27
Last modified:	2022-07-20

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1 entries where 4EI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	23
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	0

2D diagram of 4EI

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Chemical Component Summary
Name	perfluoroheptanoic acid
Systematic Name (OpenEye OEToolkits)	2,2,3,3,4,4,5,5,6,6,7,7,7-tridecakis(fluoranyl)heptanoic acid
Formula	C₇ H F₁₃ O₂
Molecular Weight	364.061
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
Canonical SMILES	CACTVS	3.385	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI	InChI	1.03	InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
InChIKey	InChI	1.03	ZWBAMYVPMDSJGQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	67818
ChEMBL	CHEMBL172763
ChEBI	CHEBI:35547

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.