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

C27H53F3O2 — CID 130400525

IUPAC18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane
SMILESCCCCOC(CCC)COCCCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C27H53F3O2/c1-3-5-24-32-26(21-4-2)25-31-23-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22-27(28,29)30/h26H,3-25H2,1-2H3
InChIKeyNWDSUMXRLWMMEA-UHFFFAOYSA-N
MW466.71 g/mol
LogP9.79
Rot. Bonds25

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

18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane (PubChem CID 130400525) has the molecular formula C27H53F3O2 and a molecular weight of 466.71 g/mol. Its IUPAC name is 18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane.

Molecular Properties

Compound Name18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane
PubChem CID130400525
Molecular FormulaC27H53F3O2
Molecular Weight466.71 g/mol
Exact Mass466.40
IUPAC Name18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane
SMILESCCCCOC(CCC)COCCCCCCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C27H53F3O2/c1-3-5-24-32-26(21-4-2)25-31-23-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22-27(28,29)30/h26H,3-25H2,1-2H3
InChIKeyNWDSUMXRLWMMEA-UHFFFAOYSA-N
XLogP9.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 59.79
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-butoxypentoxy)-1,1,1-trifluorooctadecane?
The IUPAC name of 18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane (CID 130400525) is 18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane.
What is the SMILES notation for 18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane?
The canonical SMILES for 18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane is CCCCOC(CCC)COCCCCCCCCCCCCCCCCCC(F)(F)F.
What is the InChIKey of 18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane?
The InChIKey is NWDSUMXRLWMMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53F3O2/c1-3-5-24-32-26(21-4-2)25-31-23-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22-27(28,29)30/h26H,3-25H2,1-2H3.
What are the key properties of 18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane?
18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane has a molecular weight of 466.71 g/mol, XLogP of 9.79, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-butoxypentoxy)-1,1,1-trifluorooctadecane is sourced from PubChem (CID 130400525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).