[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane

C26H51FO2 — CID 174162283

IUPAC[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane
SMILESCCOCC(CCC(F)(CCC(C)C)CCC(C)C)(COCC)C1CCCCC1
InChIInChI=1S/C26H51FO2/c1-7-28-20-25(21-29-8-2,24-12-10-9-11-13-24)18-19-26(27,16-14-22(3)4)17-15-23(5)6/h22-24H,7-21H2,1-6H3
InChIKeyVGWOZWLSSBOFDJ-UHFFFAOYSA-N
MW414.69 g/mol
LogP7.99
Rot. Bonds16

About [1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane

[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane (PubChem CID 174162283) has the molecular formula C26H51FO2 and a molecular weight of 414.69 g/mol. Its IUPAC name is [1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane.

Molecular Properties

Compound Name[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane
PubChem CID174162283
Molecular FormulaC26H51FO2
Molecular Weight414.69 g/mol
Exact Mass414.39
IUPAC Name[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane
SMILESCCOCC(CCC(F)(CCC(C)C)CCC(C)C)(COCC)C1CCCCC1
InChIInChI=1S/C26H51FO2/c1-7-28-20-25(21-29-8-2,24-12-10-9-11-13-24)18-19-26(27,16-14-22(3)4)17-15-23(5)6/h22-24H,7-21H2,1-6H3
InChIKeyVGWOZWLSSBOFDJ-UHFFFAOYSA-N
XLogP7.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.69
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane?
The IUPAC name of [1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane (CID 174162283) is [1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane.
What is the SMILES notation for [1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane?
The canonical SMILES for [1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane is CCOCC(CCC(F)(CCC(C)C)CCC(C)C)(COCC)C1CCCCC1.
What is the InChIKey of [1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane?
The InChIKey is VGWOZWLSSBOFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51FO2/c1-7-28-20-25(21-29-8-2,24-12-10-9-11-13-24)18-19-26(27,16-14-22(3)4)17-15-23(5)6/h22-24H,7-21H2,1-6H3.
What are the key properties of [1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane?
[1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane has a molecular weight of 414.69 g/mol, XLogP of 7.99, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane is sourced from PubChem (CID 174162283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).