2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol

C26H33F13O5 — CID 71412878

About 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 71412878) has the molecular formula C26H33F13O5 and a molecular weight of 672.52 g/mol. Its IUPAC name is 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol
• PubChem CID: 71412878
• Molecular Formula: C26H33F13O5
• Molecular Weight: 672.52 g/mol
• Exact Mass: 672.21
• IUPAC Name: 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol
• SMILES: CCCCCC(OCCOCCOCCOCCO)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C26H33F13O5/c1-2-3-4-5-20(44-17-16-43-15-14-42-13-12-41-11-10-40)18-6-8-19(9-7-18)21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h6-9,20,40H,2-5,10-17H2,1H3
• InChIKey: XFAJLNPGMYEBLK-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.52
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol (CID 71412878) is 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol is CCCCCC(OCCOCCOCCOCCO)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol?

The InChIKey is XFAJLNPGMYEBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F13O5/c1-2-3-4-5-20(44-17-16-43-15-14-42-13-12-41-11-10-40)18-6-8-19(9-7-18)21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h6-9,20,40H,2-5,10-17H2,1H3.

What are the key properties of 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol?

2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 672.52 g/mol, XLogP of 7.56, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 71412878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).