2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane

C15H21F9O2 — CID 18927593

IUPAC2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane
SMILESCCCCC(COC1CCCCO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F9O2/c1-2-3-6-10(9-26-11-7-4-5-8-25-11)12(16,17)13(18,19)14(20,21)15(22,23)24/h10-11H,2-9H2,1H3
InChIKeyZHMWTRCEEMXWHT-UHFFFAOYSA-N
MW404.31 g/mol
LogP5.80
Rot. Bonds9

About 2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane

2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane (PubChem CID 18927593) has the molecular formula C15H21F9O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane.

Molecular Properties

Compound Name2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane
PubChem CID18927593
Molecular FormulaC15H21F9O2
Molecular Weight404.31 g/mol
Exact Mass404.14
IUPAC Name2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane
SMILESCCCCC(COC1CCCCO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F9O2/c1-2-3-6-10(9-26-11-7-4-5-8-25-11)12(16,17)13(18,19)14(20,21)15(22,23)24/h10-11H,2-9H2,1H3
InChIKeyZHMWTRCEEMXWHT-UHFFFAOYSA-N
XLogP5.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.31
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane?
The IUPAC name of 2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane (CID 18927593) is 2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane.
What is the SMILES notation for 2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane?
The canonical SMILES for 2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane is CCCCC(COC1CCCCO1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane?
The InChIKey is ZHMWTRCEEMXWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F9O2/c1-2-3-6-10(9-26-11-7-4-5-8-25-11)12(16,17)13(18,19)14(20,21)15(22,23)24/h10-11H,2-9H2,1H3.
What are the key properties of 2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane?
2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane has a molecular weight of 404.31 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-3,3,4,4,5,5,6,6,6-nonafluorohexoxy)oxane is sourced from PubChem (CID 18927593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).