2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C14H12F14O6 — CID 91737749

IUPAC2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCOCCOCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F14O6/c15-9(16,11(19,20)13(23,24)25)7(29)33-5-3-31-1-2-32-4-6-34-8(30)10(17,18)12(21,22)14(26,27)28/h1-6H2
InChIKeyRMENOZLMYVQJGN-UHFFFAOYSA-N
MW542.22 g/mol
LogP3.77
Rot. Bonds13

About 2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91737749) has the molecular formula C14H12F14O6 and a molecular weight of 542.22 g/mol. Its IUPAC name is 2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91737749
Molecular FormulaC14H12F14O6
Molecular Weight542.22 g/mol
Exact Mass542.04
IUPAC Name2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCOCCOCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F14O6/c15-9(16,11(19,20)13(23,24)25)7(29)33-5-3-31-1-2-32-4-6-34-8(30)10(17,18)12(21,22)14(26,27)28/h1-6H2
InChIKeyRMENOZLMYVQJGN-UHFFFAOYSA-N
XLogP3.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.22
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91737749) is 2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCCOCCOCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is RMENOZLMYVQJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F14O6/c15-9(16,11(19,20)13(23,24)25)7(29)33-5-3-31-1-2-32-4-6-34-8(30)10(17,18)12(21,22)14(26,27)28/h1-6H2.
What are the key properties of 2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 542.22 g/mol, XLogP of 3.77, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91737749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).