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'}

Analyze 18-(2-butoxybutoxy)-1,1,1-trifluorooctadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Crown ether/decyl-18-crown-6
CID 2773915
1,1,1-Trifluoro-3-(octyloxy)-2-propanol
CID 22913494
rac-1-O-octadecyl-2,3-di-O-methylglycerol
CID 129725649
2-Hexyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 6455190
2-Octyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 12597909
2-Decyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 12597910
2-Dodecyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 12597911
1,1,1-Trifluoro-3-(decyloxy)-2-propanol
CID 22913292
1-(2,2,2-Trifluoroethoxy)docosane
CID 86009221
cis-10,10-Difluoro-14,15-epoxytricosane
CID 129776416
rac-1-O-hexadecyl-2,3-di-O-methylglycerol
CID 17853770
1-(2-Ethoxypropoxy)octadecane
CID 56619642

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).