18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane

C28H51F7O2 — CID 130400528

IUPAC18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane
SMILESCCCCOC(CCC)COCCCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H51F7O2/c1-3-5-23-37-25(20-4-2)24-36-22-19-17-15-13-11-9-7-6-8-10-12-14-16-18-21-26(29,27(30,31)32)28(33,34)35/h25H,3-24H2,1-2H3
InChIKeyDAFFAXUNKGPSIM-UHFFFAOYSA-N
MW552.70 g/mol
LogP10.67
Rot. Bonds25

About 18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane

18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane (PubChem CID 130400528) has the molecular formula C28H51F7O2 and a molecular weight of 552.70 g/mol. Its IUPAC name is 18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane.

Molecular Properties

Compound Name18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane
PubChem CID130400528
Molecular FormulaC28H51F7O2
Molecular Weight552.70 g/mol
Exact Mass552.38
IUPAC Name18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane
SMILESCCCCOC(CCC)COCCCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H51F7O2/c1-3-5-23-37-25(20-4-2)24-36-22-19-17-15-13-11-9-7-6-8-10-12-14-16-18-21-26(29,27(30,31)32)28(33,34)35/h25H,3-24H2,1-2H3
InChIKeyDAFFAXUNKGPSIM-UHFFFAOYSA-N
XLogP10.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 510.67
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)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane?
The IUPAC name of 18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane (CID 130400528) is 18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane.
What is the SMILES notation for 18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane?
The canonical SMILES for 18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane is CCCCOC(CCC)COCCCCCCCCCCCCCCCCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane?
The InChIKey is DAFFAXUNKGPSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51F7O2/c1-3-5-23-37-25(20-4-2)24-36-22-19-17-15-13-11-9-7-6-8-10-12-14-16-18-21-26(29,27(30,31)32)28(33,34)35/h25H,3-24H2,1-2H3.
What are the key properties of 18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane?
18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane has a molecular weight of 552.70 g/mol, XLogP of 10.67, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane is sourced from PubChem (CID 130400528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).