1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane

C27H55FO — CID 155014896

IUPAC1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane
SMILESCCC(C)(CC)CCCOCCCCCCCCCCCCCCCCCCF
InChIInChI=1S/C27H55FO/c1-4-27(3,5-2)23-22-26-29-25-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24-28/h4-26H2,1-3H3
InChIKeyJNCVGRHCBZWCIW-UHFFFAOYSA-N
MW414.73 g/mol
LogP9.82
Rot. Bonds24

About 1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane

1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane (PubChem CID 155014896) has the molecular formula C27H55FO and a molecular weight of 414.73 g/mol. Its IUPAC name is 1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane.

Molecular Properties

Compound Name1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane
PubChem CID155014896
Molecular FormulaC27H55FO
Molecular Weight414.73 g/mol
Exact Mass414.42
IUPAC Name1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane
SMILESCCC(C)(CC)CCCOCCCCCCCCCCCCCCCCCCF
InChIInChI=1S/C27H55FO/c1-4-27(3,5-2)23-22-26-29-25-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24-28/h4-26H2,1-3H3
InChIKeyJNCVGRHCBZWCIW-UHFFFAOYSA-N
XLogP9.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.73
LogP ≤ 59.82
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-ethyl-4-methylhexoxy)-18-fluorooctadecane?
The IUPAC name of 1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane (CID 155014896) is 1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane.
What is the SMILES notation for 1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane?
The canonical SMILES for 1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane is CCC(C)(CC)CCCOCCCCCCCCCCCCCCCCCCF.
What is the InChIKey of 1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane?
The InChIKey is JNCVGRHCBZWCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55FO/c1-4-27(3,5-2)23-22-26-29-25-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24-28/h4-26H2,1-3H3.
What are the key properties of 1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane?
1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane has a molecular weight of 414.73 g/mol, XLogP of 9.82, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-4-methylhexoxy)-18-fluorooctadecane is sourced from PubChem (CID 155014896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).