4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate

C26H33F21O6Si3 — CID 54167565

About 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate

4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate (PubChem CID 54167565) has the molecular formula C26H33F21O6Si3 and a molecular weight of 924.76 g/mol. Its IUPAC name is 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate
• PubChem CID: 54167565
• Molecular Formula: C26H33F21O6Si3
• Molecular Weight: 924.76 g/mol
• Exact Mass: 924.12
• IUPAC Name: 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate
• SMILES: CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(=O)C=CC(=O)OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C26H33F21O6Si3/c1-14(27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)23(40,41)24(42,43)25(44,45)26(46,47)51-16(49)11-10-15(48)50-12-9-13-56(8,52-54(2,3)4)53-55(5,6)7/h10-11,14H,9,12-13H2,1-8H3
• InChIKey: OSSNZLCJGAWZJL-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.76
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate?

The IUPAC name of 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate (CID 54167565) is 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate.

What is the SMILES notation for 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate?

The canonical SMILES for 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(=O)C=CC(=O)OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C.

What is the InChIKey of 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate?

The InChIKey is OSSNZLCJGAWZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F21O6Si3/c1-14(27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)23(40,41)24(42,43)25(44,45)26(46,47)51-16(49)11-10-15(48)50-12-9-13-56(8,52-54(2,3)4)53-55(5,6)7/h10-11,14H,9,12-13H2,1-8H3.

What are the key properties of 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate?

4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate has a molecular weight of 924.76 g/mol, XLogP of 10.46, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl) 1-O-[3-[methyl-bis(trimethylsilyloxy)silyl]propyl] but-2-enedioate is sourced from PubChem (CID 54167565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).