diethyl 4,4,5,5-tetrafluorooctanedioate

C12H18F4O4 — CID 15093645

IUPACdiethyl 4,4,5,5-tetrafluorooctanedioate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)CCC(=O)OCC
InChIInChI=1S/C12H18F4O4/c1-3-19-9(17)5-7-11(13,14)12(15,16)8-6-10(18)20-4-2/h3-8H2,1-2H3
InChIKeyZUHWFLZUWGOEGE-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.94
Rot. Bonds9

About diethyl 4,4,5,5-tetrafluorooctanedioate

diethyl 4,4,5,5-tetrafluorooctanedioate (PubChem CID 15093645) has the molecular formula C12H18F4O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is diethyl 4,4,5,5-tetrafluorooctanedioate.

Molecular Properties

Compound Namediethyl 4,4,5,5-tetrafluorooctanedioate
PubChem CID15093645
Molecular FormulaC12H18F4O4
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Namediethyl 4,4,5,5-tetrafluorooctanedioate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)CCC(=O)OCC
InChIInChI=1S/C12H18F4O4/c1-3-19-9(17)5-7-11(13,14)12(15,16)8-6-10(18)20-4-2/h3-8H2,1-2H3
InChIKeyZUHWFLZUWGOEGE-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4,4,5,5-tetrafluorooctanedioate?
The IUPAC name of diethyl 4,4,5,5-tetrafluorooctanedioate (CID 15093645) is diethyl 4,4,5,5-tetrafluorooctanedioate.
What is the SMILES notation for diethyl 4,4,5,5-tetrafluorooctanedioate?
The canonical SMILES for diethyl 4,4,5,5-tetrafluorooctanedioate is CCOC(=O)CCC(F)(F)C(F)(F)CCC(=O)OCC.
What is the InChIKey of diethyl 4,4,5,5-tetrafluorooctanedioate?
The InChIKey is ZUHWFLZUWGOEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O4/c1-3-19-9(17)5-7-11(13,14)12(15,16)8-6-10(18)20-4-2/h3-8H2,1-2H3.
What are the key properties of diethyl 4,4,5,5-tetrafluorooctanedioate?
diethyl 4,4,5,5-tetrafluorooctanedioate has a molecular weight of 302.26 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,4,5,5-tetrafluorooctanedioate is sourced from PubChem (CID 15093645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).