3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione

C14H6F16O4 — CID 71393217

IUPAC3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione
SMILESO=c1c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1=O
InChIInChI=1S/C14H6F16O4/c15-7(16)11(23,24)13(27,28)9(19,20)1-33-5-3(31)4(32)6(5)34-2-10(21,22)14(29,30)12(25,26)8(17)18/h7-8H,1-2H2
InChIKeyBGPZYHQWHZNYCX-UHFFFAOYSA-N
MW542.17 g/mol
LogP4.38
Rot. Bonds12

About 3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione

3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione (PubChem CID 71393217) has the molecular formula C14H6F16O4 and a molecular weight of 542.17 g/mol. Its IUPAC name is 3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione
PubChem CID71393217
Molecular FormulaC14H6F16O4
Molecular Weight542.17 g/mol
Exact Mass542.00
IUPAC Name3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione
SMILESO=c1c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1=O
InChIInChI=1S/C14H6F16O4/c15-7(16)11(23,24)13(27,28)9(19,20)1-33-5-3(31)4(32)6(5)34-2-10(21,22)14(29,30)12(25,26)8(17)18/h7-8H,1-2H2
InChIKeyBGPZYHQWHZNYCX-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.17
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione (CID 71393217) is 3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione is O=c1c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1=O.
What is the InChIKey of 3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione?
The InChIKey is BGPZYHQWHZNYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F16O4/c15-7(16)11(23,24)13(27,28)9(19,20)1-33-5-3(31)4(32)6(5)34-2-10(21,22)14(29,30)12(25,26)8(17)18/h7-8H,1-2H2.
What are the key properties of 3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione?
3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione has a molecular weight of 542.17 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2,2,3,3,4,4,5,5-octafluoropentoxy)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71393217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).