16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane

C24H45F5O2 — CID 126586642

IUPAC16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C24H45F5O2/c1-3-5-20-31-22(4-2)21-30-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23(25,26)24(27,28)29/h22H,3-21H2,1-2H3
InChIKeyFXXLAJVKFWQXSA-UHFFFAOYSA-N
MW460.61 g/mol
LogP8.87
Rot. Bonds22

About 16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane

16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane (PubChem CID 126586642) has the molecular formula C24H45F5O2 and a molecular weight of 460.61 g/mol. Its IUPAC name is 16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane.

Molecular Properties

Compound Name16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane
PubChem CID126586642
Molecular FormulaC24H45F5O2
Molecular Weight460.61 g/mol
Exact Mass460.33
IUPAC Name16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C24H45F5O2/c1-3-5-20-31-22(4-2)21-30-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23(25,26)24(27,28)29/h22H,3-21H2,1-2H3
InChIKeyFXXLAJVKFWQXSA-UHFFFAOYSA-N
XLogP8.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane?
The IUPAC name of 16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane (CID 126586642) is 16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane.
What is the SMILES notation for 16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane?
The canonical SMILES for 16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane is CCCCOC(CC)COCCCCCCCCCCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane?
The InChIKey is FXXLAJVKFWQXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45F5O2/c1-3-5-20-31-22(4-2)21-30-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23(25,26)24(27,28)29/h22H,3-21H2,1-2H3.
What are the key properties of 16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane?
16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane has a molecular weight of 460.61 g/mol, XLogP of 8.87, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-butoxybutoxy)-1,1,1,2,2-pentafluorohexadecane is sourced from PubChem (CID 126586642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).