18-butoxy-1,1,1,2,2-pentafluorooctadecane

C22H41F5O — CID 126585901

IUPAC18-butoxy-1,1,1,2,2-pentafluorooctadecane
SMILESCCCCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C22H41F5O/c1-2-3-19-28-20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(23,24)22(25,26)27/h2-20H2,1H3
InChIKeyXKACHDLFIZTGFN-UHFFFAOYSA-N
MW416.56 g/mol
LogP8.85
Rot. Bonds20

About 18-butoxy-1,1,1,2,2-pentafluorooctadecane

18-butoxy-1,1,1,2,2-pentafluorooctadecane (PubChem CID 126585901) has the molecular formula C22H41F5O and a molecular weight of 416.56 g/mol. Its IUPAC name is 18-butoxy-1,1,1,2,2-pentafluorooctadecane.

Molecular Properties

Compound Name18-butoxy-1,1,1,2,2-pentafluorooctadecane
PubChem CID126585901
Molecular FormulaC22H41F5O
Molecular Weight416.56 g/mol
Exact Mass416.31
IUPAC Name18-butoxy-1,1,1,2,2-pentafluorooctadecane
SMILESCCCCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C22H41F5O/c1-2-3-19-28-20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(23,24)22(25,26)27/h2-20H2,1H3
InChIKeyXKACHDLFIZTGFN-UHFFFAOYSA-N
XLogP8.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butoxy-1,1,1,2,2-pentafluorooctadecane?
The IUPAC name of 18-butoxy-1,1,1,2,2-pentafluorooctadecane (CID 126585901) is 18-butoxy-1,1,1,2,2-pentafluorooctadecane.
What is the SMILES notation for 18-butoxy-1,1,1,2,2-pentafluorooctadecane?
The canonical SMILES for 18-butoxy-1,1,1,2,2-pentafluorooctadecane is CCCCOCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 18-butoxy-1,1,1,2,2-pentafluorooctadecane?
The InChIKey is XKACHDLFIZTGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F5O/c1-2-3-19-28-20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(23,24)22(25,26)27/h2-20H2,1H3.
What are the key properties of 18-butoxy-1,1,1,2,2-pentafluorooctadecane?
18-butoxy-1,1,1,2,2-pentafluorooctadecane has a molecular weight of 416.56 g/mol, XLogP of 8.85, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-butoxy-1,1,1,2,2-pentafluorooctadecane is sourced from PubChem (CID 126585901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).