18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane

C26H49F5O2 — CID 126585866

IUPAC18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C26H49F5O2/c1-3-5-22-33-24(4-2)23-32-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25(27,28)26(29,30)31/h24H,3-23H2,1-2H3
InChIKeyNKNIWUAJSDBTDX-UHFFFAOYSA-N
MW488.67 g/mol
LogP9.65
Rot. Bonds24

About 18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane

18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane (PubChem CID 126585866) has the molecular formula C26H49F5O2 and a molecular weight of 488.67 g/mol. Its IUPAC name is 18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane.

Molecular Properties

Compound Name18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane
PubChem CID126585866
Molecular FormulaC26H49F5O2
Molecular Weight488.67 g/mol
Exact Mass488.37
IUPAC Name18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C26H49F5O2/c1-3-5-22-33-24(4-2)23-32-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25(27,28)26(29,30)31/h24H,3-23H2,1-2H3
InChIKeyNKNIWUAJSDBTDX-UHFFFAOYSA-N
XLogP9.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 59.65
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 18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane?
The IUPAC name of 18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane (CID 126585866) is 18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane.
What is the SMILES notation for 18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane?
The canonical SMILES for 18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane is CCCCOC(CC)COCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane?
The InChIKey is NKNIWUAJSDBTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49F5O2/c1-3-5-22-33-24(4-2)23-32-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25(27,28)26(29,30)31/h24H,3-23H2,1-2H3.
What are the key properties of 18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane?
18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane has a molecular weight of 488.67 g/mol, XLogP of 9.65, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-butoxybutoxy)-1,1,1,2,2-pentafluorooctadecane is sourced from PubChem (CID 126585866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).