3-(8-fluorooctoxymethyl)-3-methoxyhexadecane

C26H53FO2 — CID 139725365

IUPAC3-(8-fluorooctoxymethyl)-3-methoxyhexadecane
SMILESCCCCCCCCCCCCCC(CC)(COCCCCCCCCF)OC
InChIInChI=1S/C26H53FO2/c1-4-6-7-8-9-10-11-12-13-16-19-22-26(5-2,28-3)25-29-24-21-18-15-14-17-20-23-27/h4-25H2,1-3H3
InChIKeyVRXPZOCCYBGFLC-UHFFFAOYSA-N
MW416.71 g/mol
LogP8.81
Rot. Bonds24

About 3-(8-fluorooctoxymethyl)-3-methoxyhexadecane

3-(8-fluorooctoxymethyl)-3-methoxyhexadecane (PubChem CID 139725365) has the molecular formula C26H53FO2 and a molecular weight of 416.71 g/mol. Its IUPAC name is 3-(8-fluorooctoxymethyl)-3-methoxyhexadecane.

Molecular Properties

Compound Name3-(8-fluorooctoxymethyl)-3-methoxyhexadecane
PubChem CID139725365
Molecular FormulaC26H53FO2
Molecular Weight416.71 g/mol
Exact Mass416.40
IUPAC Name3-(8-fluorooctoxymethyl)-3-methoxyhexadecane
SMILESCCCCCCCCCCCCCC(CC)(COCCCCCCCCF)OC
InChIInChI=1S/C26H53FO2/c1-4-6-7-8-9-10-11-12-13-16-19-22-26(5-2,28-3)25-29-24-21-18-15-14-17-20-23-27/h4-25H2,1-3H3
InChIKeyVRXPZOCCYBGFLC-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

16-ethyl-16-(10-fluorodecoxy)hentriacontane
CID 139725302
ethane;1-fluoro-15-pentoxypentadecane
CID 145255757
3-ethyl-3-methoxydecane
CID 89190150
11-methoxy-11-nonyltetracosane
CID 159441841
1-(7,7,8,8,8-pentafluorooctoxy)dodecane
CID 122503667
10-methoxy-10-propylicosane
CID 158279749
10-methoxy-10-propyltricosane
CID 159618690
1-[1-propoxy-3-(propoxymethyl)pentan-3-yl]oxyoctane
CID 90705435
3-ethyl-3-methoxy-1-prop-2-enoxyhexadecane
CID 87295740
1-(fluoromethoxy)dodecane
CID 154178379
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957

Frequently Asked Questions

What is the IUPAC name of 3-(8-fluorooctoxymethyl)-3-methoxyhexadecane?
The IUPAC name of 3-(8-fluorooctoxymethyl)-3-methoxyhexadecane (CID 139725365) is 3-(8-fluorooctoxymethyl)-3-methoxyhexadecane.
What is the SMILES notation for 3-(8-fluorooctoxymethyl)-3-methoxyhexadecane?
The canonical SMILES for 3-(8-fluorooctoxymethyl)-3-methoxyhexadecane is CCCCCCCCCCCCCC(CC)(COCCCCCCCCF)OC.
What is the InChIKey of 3-(8-fluorooctoxymethyl)-3-methoxyhexadecane?
The InChIKey is VRXPZOCCYBGFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53FO2/c1-4-6-7-8-9-10-11-12-13-16-19-22-26(5-2,28-3)25-29-24-21-18-15-14-17-20-23-27/h4-25H2,1-3H3.
What are the key properties of 3-(8-fluorooctoxymethyl)-3-methoxyhexadecane?
3-(8-fluorooctoxymethyl)-3-methoxyhexadecane 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 3-(8-fluorooctoxymethyl)-3-methoxyhexadecane is sourced from PubChem (CID 139725365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).