2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate

C15H10F14O6 — CID 53251621

About 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate

2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate (PubChem CID 53251621) has the molecular formula C15H10F14O6 and a molecular weight of 552.21 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate
• PubChem CID: 53251621
• Molecular Formula: C15H10F14O6
• Molecular Weight: 552.21 g/mol
• Exact Mass: 552.03
• IUPAC Name: 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate
• SMILES: C=C(C)C(=O)OCC(=O)OC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H10F14O6/c1-5(2)7(31)33-3-6(30)35-11(14(24,25)26,15(27,28)29)9(32)34-4-10(18,19)13(22,23)12(20,21)8(16)17/h8H,1,3-4H2,2H3
• InChIKey: XALBDUKKLFGQPY-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.21
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?

The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate (CID 53251621) is 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate.

What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?

The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate is C=C(C)C(=O)OCC(=O)OC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?

The InChIKey is XALBDUKKLFGQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F14O6/c1-5(2)7(31)33-3-6(30)35-11(14(24,25)26,15(27,28)29)9(32)34-4-10(18,19)13(22,23)12(20,21)8(16)17/h8H,1,3-4H2,2H3.

What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?

2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate has a molecular weight of 552.21 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 53251621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).