1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate

C20H15F19O6 — CID 54574502

About 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate

1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate (PubChem CID 54574502) has the molecular formula C20H15F19O6 and a molecular weight of 712.30 g/mol. Its IUPAC name is 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate.

Molecular Properties

• Compound Name: 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate
• PubChem CID: 54574502
• Molecular Formula: C20H15F19O6
• Molecular Weight: 712.30 g/mol
• Exact Mass: 712.06
• IUPAC Name: 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate
• SMILES: C=C(CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C20H15F19O6/c1-7(10(41)45-6-16(29,30)31)2-8(11(42)44-5-15(27,28)20(38,39)18(34,35)13(23)24)3-9(40)43-4-14(25,26)19(36,37)17(32,33)12(21)22/h8,12-13H,1-6H2
• InChIKey: ZZPKIMXVYOWFCW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.30
LogP ≤ 5	6.47
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 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate?

The IUPAC name of 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate (CID 54574502) is 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate.

What is the SMILES notation for 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate?

The canonical SMILES for 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate is C=C(CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)F.

What is the InChIKey of 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate?

The InChIKey is ZZPKIMXVYOWFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F19O6/c1-7(10(41)45-6-16(29,30)31)2-8(11(42)44-5-15(27,28)20(38,39)18(34,35)13(23)24)3-9(40)43-4-14(25,26)19(36,37)17(32,33)12(21)22/h8,12-13H,1-6H2.

What are the key properties of 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate?

1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate has a molecular weight of 712.30 g/mol, XLogP of 6.47, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O,2-O-bis(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-(2,2,2-trifluoroethyl) pent-4-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 54574502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).