1-(2-butoxybutoxy)-17-fluorooctadecane

C26H53FO2 — CID 126586663

IUPAC1-(2-butoxybutoxy)-17-fluorooctadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCCC(C)F
InChIInChI=1S/C26H53FO2/c1-4-6-23-29-26(5-2)24-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-25(3)27/h25-26H,4-24H2,1-3H3
InChIKeyXZISBKYHJBWNHL-UHFFFAOYSA-N
MW416.71 g/mol
LogP8.81
Rot. Bonds24

About 1-(2-butoxybutoxy)-17-fluorooctadecane

1-(2-butoxybutoxy)-17-fluorooctadecane (PubChem CID 126586663) has the molecular formula C26H53FO2 and a molecular weight of 416.71 g/mol. Its IUPAC name is 1-(2-butoxybutoxy)-17-fluorooctadecane.

Molecular Properties

Compound Name1-(2-butoxybutoxy)-17-fluorooctadecane
PubChem CID126586663
Molecular FormulaC26H53FO2
Molecular Weight416.71 g/mol
Exact Mass416.40
IUPAC Name1-(2-butoxybutoxy)-17-fluorooctadecane
SMILESCCCCOC(CC)COCCCCCCCCCCCCCCCCC(C)F
InChIInChI=1S/C26H53FO2/c1-4-6-23-29-26(5-2)24-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-25(3)27/h25-26H,4-24H2,1-3H3
InChIKeyXZISBKYHJBWNHL-UHFFFAOYSA-N
XLogP8.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.71
LogP ≤ 58.81
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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Related Compounds

1-(2-butoxybutoxy)-17-methyloctadecane
CID 126586639
1-butoxy-15-fluorohexadecane;ethane
CID 144858393
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CID 175347971
2-[2-butoxy-3-(2,3-dibutoxypropoxy)propoxy]-1-(2,3-dibutoxypropoxy)butane
CID 157319406
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
5-butoxy-1-ethoxyheptane
CID 57247506
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
1,2-dibutoxyhexane
CID 19805858
1-(4-octoxyhexoxy)nonane
CID 173430678
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
1-[1-(2-methoxyethoxy)butan-2-yloxy]pentane
CID 165154265

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxybutoxy)-17-fluorooctadecane?
The IUPAC name of 1-(2-butoxybutoxy)-17-fluorooctadecane (CID 126586663) is 1-(2-butoxybutoxy)-17-fluorooctadecane.
What is the SMILES notation for 1-(2-butoxybutoxy)-17-fluorooctadecane?
The canonical SMILES for 1-(2-butoxybutoxy)-17-fluorooctadecane is CCCCOC(CC)COCCCCCCCCCCCCCCCCC(C)F.
What is the InChIKey of 1-(2-butoxybutoxy)-17-fluorooctadecane?
The InChIKey is XZISBKYHJBWNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53FO2/c1-4-6-23-29-26(5-2)24-28-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-25(3)27/h25-26H,4-24H2,1-3H3.
What are the key properties of 1-(2-butoxybutoxy)-17-fluorooctadecane?
1-(2-butoxybutoxy)-17-fluorooctadecane has a molecular weight of 416.71 g/mol, XLogP of 8.81, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxybutoxy)-17-fluorooctadecane is sourced from PubChem (CID 126586663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).