diethyl 2,2,3,3,4,4-hexafluoropentanedioate

C9H10F6O4 — CID 9874

IUPACdiethyl 2,2,3,3,4,4-hexafluoropentanedioate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC
InChIInChI=1S/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3
InChIKeyMSDPXVBLFJODJO-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.02
Rot. Bonds6

About diethyl 2,2,3,3,4,4-hexafluoropentanedioate

diethyl 2,2,3,3,4,4-hexafluoropentanedioate (PubChem CID 9874) has the molecular formula C9H10F6O4 and a molecular weight of 296.16 g/mol. Its IUPAC name is diethyl 2,2,3,3,4,4-hexafluoropentanedioate.

Molecular Properties

Compound Namediethyl 2,2,3,3,4,4-hexafluoropentanedioate
PubChem CID9874
Molecular FormulaC9H10F6O4
Molecular Weight296.16 g/mol
Exact Mass296.05
IUPAC Namediethyl 2,2,3,3,4,4-hexafluoropentanedioate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC
InChIInChI=1S/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3
InChIKeyMSDPXVBLFJODJO-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.02
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 2,2,3,3,4,4-hexafluoropentanedioate?
The IUPAC name of diethyl 2,2,3,3,4,4-hexafluoropentanedioate (CID 9874) is diethyl 2,2,3,3,4,4-hexafluoropentanedioate.
What is the SMILES notation for diethyl 2,2,3,3,4,4-hexafluoropentanedioate?
The canonical SMILES for diethyl 2,2,3,3,4,4-hexafluoropentanedioate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC.
What is the InChIKey of diethyl 2,2,3,3,4,4-hexafluoropentanedioate?
The InChIKey is MSDPXVBLFJODJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3.
What are the key properties of diethyl 2,2,3,3,4,4-hexafluoropentanedioate?
diethyl 2,2,3,3,4,4-hexafluoropentanedioate has a molecular weight of 296.16 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2,3,3,4,4-hexafluoropentanedioate is sourced from PubChem (CID 9874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).