[3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate

C17H5F15O6 — CID 91710806

About [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate

[3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91710806) has the molecular formula C17H5F15O6 and a molecular weight of 590.19 g/mol. Its IUPAC name is [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

• Compound Name: [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
• PubChem CID: 91710806
• Molecular Formula: C17H5F15O6
• Molecular Weight: 590.19 g/mol
• Exact Mass: 589.98
• IUPAC Name: [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
• SMILES: C=C(OC(=O)C(F)(F)C(F)(F)F)c1c(OC(=O)C(F)(F)C(F)(F)F)cccc1OC(=O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C17H5F15O6/c1-5(36-9(33)12(18,19)15(24,25)26)8-6(37-10(34)13(20,21)16(27,28)29)3-2-4-7(8)38-11(35)14(22,23)17(30,31)32/h2-4H,1H2
• InChIKey: UMWNDXWQARNWGK-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.19
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?

The IUPAC name of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 91710806) is [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate.

What is the SMILES notation for [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?

The canonical SMILES for [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate is C=C(OC(=O)C(F)(F)C(F)(F)F)c1c(OC(=O)C(F)(F)C(F)(F)F)cccc1OC(=O)C(F)(F)C(F)(F)F.

What is the InChIKey of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?

The InChIKey is UMWNDXWQARNWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H5F15O6/c1-5(36-9(33)12(18,19)15(24,25)26)8-6(37-10(34)13(20,21)16(27,28)29)3-2-4-7(8)38-11(35)14(22,23)17(30,31)32/h2-4H,1H2.

What are the key properties of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?

[3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 590.19 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91710806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).