1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane

C28H55FO2 — CID 174162195

IUPAC1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane
SMILESCCCOCC(CCC(F)(CC(C)C)CC(C)C)(COCCC)C1CC(C)CC(C)C1
InChIInChI=1S/C28H55FO2/c1-9-13-30-20-27(21-31-14-10-2,26-16-24(7)15-25(8)17-26)11-12-28(29,18-22(3)4)19-23(5)6/h22-26H,9-21H2,1-8H3
InChIKeyWCUGPJWOWGMYNL-UHFFFAOYSA-N
MW442.74 g/mol
LogP8.48
Rot. Bonds16

About 1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane

1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane (PubChem CID 174162195) has the molecular formula C28H55FO2 and a molecular weight of 442.74 g/mol. Its IUPAC name is 1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane.

Molecular Properties

Compound Name1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane
PubChem CID174162195
Molecular FormulaC28H55FO2
Molecular Weight442.74 g/mol
Exact Mass442.42
IUPAC Name1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane
SMILESCCCOCC(CCC(F)(CC(C)C)CC(C)C)(COCCC)C1CC(C)CC(C)C1
InChIInChI=1S/C28H55FO2/c1-9-13-30-20-27(21-31-14-10-2,26-16-24(7)15-25(8)17-26)11-12-28(29,18-22(3)4)19-23(5)6/h22-26H,9-21H2,1-8H3
InChIKeyWCUGPJWOWGMYNL-UHFFFAOYSA-N
XLogP8.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.74
LogP ≤ 58.48
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-Butan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-5-(1,1,1-trifluoro-2-pentoxypropan-2-yl)cyclohexane
CID 58051840
2-[2-(17-Fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane
CID 126585944
1-[2-Tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane
CID 126585953
1-Fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane
CID 126585962
1-(3-Tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane
CID 126585970
1-(15-Fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane
CID 126586518
1-Fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane
CID 126586742
1-(17-Fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane
CID 126586744
[6,6,6-Trifluoro-1-methoxy-2-(methoxymethyl)-5-methylhexan-2-yl]cyclohexane
CID 170712694
[6,6,6-Trifluoro-1-methoxy-2-(methoxymethyl)-5-(trifluoromethyl)hexan-2-yl]cyclohexane
CID 170712695
[5-Fluoro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane
CID 174162021
[1-Ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]cyclohexane
CID 174162053

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane?
The IUPAC name of 1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane (CID 174162195) is 1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane.
What is the SMILES notation for 1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane?
The canonical SMILES for 1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane is CCCOCC(CCC(F)(CC(C)C)CC(C)C)(COCCC)C1CC(C)CC(C)C1.
What is the InChIKey of 1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane?
The InChIKey is WCUGPJWOWGMYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55FO2/c1-9-13-30-20-27(21-31-14-10-2,26-16-24(7)15-25(8)17-26)11-12-28(29,18-22(3)4)19-23(5)6/h22-26H,9-21H2,1-8H3.
What are the key properties of 1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane?
1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane has a molecular weight of 442.74 g/mol, XLogP of 8.48, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3,5-dimethylcyclohexane is sourced from PubChem (CID 174162195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).