2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol

C17H24F12O4 — CID 121403462

IUPAC2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol
SMILESCCCCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCCOCCO
InChIInChI=1S/C17H24F12O4/c1-2-3-4-6-32-10-12(18,19)14(22,23)16(26,27)17(28,29)15(24,25)13(20,21)11-33-9-8-31-7-5-30/h30H,2-11H2,1H3
InChIKeyBPOBVUDGDDOGSO-UHFFFAOYSA-N
MW520.35 g/mol
LogP5.03
Rot. Bonds18

About 2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol

2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol (PubChem CID 121403462) has the molecular formula C17H24F12O4 and a molecular weight of 520.35 g/mol. Its IUPAC name is 2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol
PubChem CID121403462
Molecular FormulaC17H24F12O4
Molecular Weight520.35 g/mol
Exact Mass520.15
IUPAC Name2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol
SMILESCCCCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCCOCCO
InChIInChI=1S/C17H24F12O4/c1-2-3-4-6-32-10-12(18,19)14(22,23)16(26,27)17(28,29)15(24,25)13(20,21)11-33-9-8-31-7-5-30/h30H,2-11H2,1H3
InChIKeyBPOBVUDGDDOGSO-UHFFFAOYSA-N
XLogP5.03
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol?
The IUPAC name of 2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol (CID 121403462) is 2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol.
What is the SMILES notation for 2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol?
The canonical SMILES for 2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol is CCCCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCCOCCO.
What is the InChIKey of 2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol?
The InChIKey is BPOBVUDGDDOGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F12O4/c1-2-3-4-6-32-10-12(18,19)14(22,23)16(26,27)17(28,29)15(24,25)13(20,21)11-33-9-8-31-7-5-30/h30H,2-11H2,1H3.
What are the key properties of 2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol?
2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol has a molecular weight of 520.35 g/mol, XLogP of 5.03, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-pentoxyoctoxy)ethoxy]ethanol is sourced from PubChem (CID 121403462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).