2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane

C13H5F21O2 — CID 59010343

IUPAC2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane
SMILESCCOC1(C(F)(C(F)(F)F)C(F)(F)F)OC(F)(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H5F21O2/c1-2-35-9(4(15,12(29,30)31)13(32,33)34)7(20,21)5(16,17)6(18,19)8(22,36-9)3(14,10(23,24)25)11(26,27)28/h2H2,1H3
InChIKeyYUQQROSBMZNBAL-UHFFFAOYSA-N
MW592.14 g/mol
LogP6.99
Rot. Bonds4

About 2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane

2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane (PubChem CID 59010343) has the molecular formula C13H5F21O2 and a molecular weight of 592.14 g/mol. Its IUPAC name is 2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane.

Molecular Properties

Compound Name2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane
PubChem CID59010343
Molecular FormulaC13H5F21O2
Molecular Weight592.14 g/mol
Exact Mass592.00
IUPAC Name2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane
SMILESCCOC1(C(F)(C(F)(F)F)C(F)(F)F)OC(F)(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C13H5F21O2/c1-2-35-9(4(15,12(29,30)31)13(32,33)34)7(20,21)5(16,17)6(18,19)8(22,36-9)3(14,10(23,24)25)11(26,27)28/h2H2,1H3
InChIKeyYUQQROSBMZNBAL-UHFFFAOYSA-N
XLogP6.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane?
The IUPAC name of 2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane (CID 59010343) is 2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane.
What is the SMILES notation for 2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane?
The canonical SMILES for 2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane is CCOC1(C(F)(C(F)(F)F)C(F)(F)F)OC(F)(C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane?
The InChIKey is YUQQROSBMZNBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F21O2/c1-2-35-9(4(15,12(29,30)31)13(32,33)34)7(20,21)5(16,17)6(18,19)8(22,36-9)3(14,10(23,24)25)11(26,27)28/h2H2,1H3.
What are the key properties of 2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane?
2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane has a molecular weight of 592.14 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,3,4,4,5,5,6-heptafluoro-2,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxane is sourced from PubChem (CID 59010343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).