2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol

C17H24F12O6 — CID 118906948

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol
SMILESCOCCOCCOCCOCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
InChIInChI=1S/C17H24F12O6/c1-31-2-3-32-4-5-33-6-7-34-8-9-35-11-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(18,19)10-30/h30H,2-11H2,1H3
InChIKeyNCIYRRXOOWQWQX-UHFFFAOYSA-N
MW552.35 g/mol
LogP3.50
Rot. Bonds20

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol (PubChem CID 118906948) has the molecular formula C17H24F12O6 and a molecular weight of 552.35 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol
PubChem CID118906948
Molecular FormulaC17H24F12O6
Molecular Weight552.35 g/mol
Exact Mass552.14
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol
SMILESCOCCOCCOCCOCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
InChIInChI=1S/C17H24F12O6/c1-31-2-3-32-4-5-33-6-7-34-8-9-35-11-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(18,19)10-30/h30H,2-11H2,1H3
InChIKeyNCIYRRXOOWQWQX-UHFFFAOYSA-N
XLogP3.50
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol (CID 118906948) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol is COCCOCCOCCOCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol?
The InChIKey is NCIYRRXOOWQWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F12O6/c1-31-2-3-32-4-5-33-6-7-34-8-9-35-11-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)12(18,19)10-30/h30H,2-11H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol has a molecular weight of 552.35 g/mol, XLogP of 3.50, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]octan-1-ol is sourced from PubChem (CID 118906948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).