1-(4,4-dimethylhexoxy)-15-fluorohexadecane

C24H49FO — CID 155015048

IUPAC1-(4,4-dimethylhexoxy)-15-fluorohexadecane
SMILESCCC(C)(C)CCCOCCCCCCCCCCCCCCC(C)F
InChIInChI=1S/C24H49FO/c1-5-24(3,4)20-18-22-26-21-17-15-13-11-9-7-6-8-10-12-14-16-19-23(2)25/h23H,5-22H2,1-4H3
InChIKeyNTLIYJHCAJGFHW-UHFFFAOYSA-N
MW372.65 g/mol
LogP8.65
Rot. Bonds20

About 1-(4,4-dimethylhexoxy)-15-fluorohexadecane

1-(4,4-dimethylhexoxy)-15-fluorohexadecane (PubChem CID 155015048) has the molecular formula C24H49FO and a molecular weight of 372.65 g/mol. Its IUPAC name is 1-(4,4-dimethylhexoxy)-15-fluorohexadecane.

Molecular Properties

Compound Name1-(4,4-dimethylhexoxy)-15-fluorohexadecane
PubChem CID155015048
Molecular FormulaC24H49FO
Molecular Weight372.65 g/mol
Exact Mass372.38
IUPAC Name1-(4,4-dimethylhexoxy)-15-fluorohexadecane
SMILESCCC(C)(C)CCCOCCCCCCCCCCCCCCC(C)F
InChIInChI=1S/C24H49FO/c1-5-24(3,4)20-18-22-26-21-17-15-13-11-9-7-6-8-10-12-14-16-19-23(2)25/h23H,5-22H2,1-4H3
InChIKeyNTLIYJHCAJGFHW-UHFFFAOYSA-N
XLogP8.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.65
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(4,4-dimethylhexoxy)-15-fluorohexadecane?
The IUPAC name of 1-(4,4-dimethylhexoxy)-15-fluorohexadecane (CID 155015048) is 1-(4,4-dimethylhexoxy)-15-fluorohexadecane.
What is the SMILES notation for 1-(4,4-dimethylhexoxy)-15-fluorohexadecane?
The canonical SMILES for 1-(4,4-dimethylhexoxy)-15-fluorohexadecane is CCC(C)(C)CCCOCCCCCCCCCCCCCCC(C)F.
What is the InChIKey of 1-(4,4-dimethylhexoxy)-15-fluorohexadecane?
The InChIKey is NTLIYJHCAJGFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49FO/c1-5-24(3,4)20-18-22-26-21-17-15-13-11-9-7-6-8-10-12-14-16-19-23(2)25/h23H,5-22H2,1-4H3.
What are the key properties of 1-(4,4-dimethylhexoxy)-15-fluorohexadecane?
1-(4,4-dimethylhexoxy)-15-fluorohexadecane has a molecular weight of 372.65 g/mol, XLogP of 8.65, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylhexoxy)-15-fluorohexadecane is sourced from PubChem (CID 155015048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).