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

C26H51F3O2 — CID 126585862

IUPAC18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C26H51F3O2/c1-3-5-23-31-25(4-2)24-30-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-26(27,28)29/h25H,3-24H2,1-2H3
InChIKeyAXBZMUXPWFPRIL-UHFFFAOYSA-N
MW452.69 g/mol
LogP9.40
Rot. Bonds24

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

18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane (PubChem CID 126585862) has the molecular formula C26H51F3O2 and a molecular weight of 452.69 g/mol. Its IUPAC name is 18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane.

Molecular Properties

Compound Name18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane
PubChem CID126585862
Molecular FormulaC26H51F3O2
Molecular Weight452.69 g/mol
Exact Mass452.38
IUPAC Name18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C26H51F3O2/c1-3-5-23-31-25(4-2)24-30-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-26(27,28)29/h25H,3-24H2,1-2H3
InChIKeyAXBZMUXPWFPRIL-UHFFFAOYSA-N
XLogP9.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane?
The IUPAC name of 18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane (CID 126585862) is 18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane.
What is the SMILES notation for 18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane?
The canonical SMILES for 18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane is CCCCOC(CC)COCCCCCCCCCCCCCCCCCC(F)(F)F.
What is the InChIKey of 18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane?
The InChIKey is AXBZMUXPWFPRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51F3O2/c1-3-5-23-31-25(4-2)24-30-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-26(27,28)29/h25H,3-24H2,1-2H3.
What are the key properties of 18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane?
18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane has a molecular weight of 452.69 g/mol, XLogP of 9.40, 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-trifluorooctadecane is sourced from PubChem (CID 126585862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).