5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane

C28H45FO2 — CID 70365347

IUPAC5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
SMILESCCCCCCCCCCC1CCC(CCC2COC(c3ccc(F)cc3)OC2)CC1
InChIInChI=1S/C28H45FO2/c1-2-3-4-5-6-7-8-9-10-23-11-13-24(14-12-23)15-16-25-21-30-28(31-22-25)26-17-19-27(29)20-18-26/h17-20,23-25,28H,2-16,21-22H2,1H3
InChIKeyWFZZJGBMRRKQJA-UHFFFAOYSA-N
MW432.66 g/mol
LogP8.60
Rot. Bonds13

About 5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane

5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane (PubChem CID 70365347) has the molecular formula C28H45FO2 and a molecular weight of 432.66 g/mol. Its IUPAC name is 5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
PubChem CID70365347
Molecular FormulaC28H45FO2
Molecular Weight432.66 g/mol
Exact Mass432.34
IUPAC Name5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
SMILESCCCCCCCCCCC1CCC(CCC2COC(c3ccc(F)cc3)OC2)CC1
InChIInChI=1S/C28H45FO2/c1-2-3-4-5-6-7-8-9-10-23-11-13-24(14-12-23)15-16-25-21-30-28(31-22-25)26-17-19-27(29)20-18-26/h17-20,23-25,28H,2-16,21-22H2,1H3
InChIKeyWFZZJGBMRRKQJA-UHFFFAOYSA-N
XLogP8.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.66
LogP ≤ 58.60
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

5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 19738699
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
5-butyl-2-(4-fluorophenyl)oxane
CID 21247644
2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
CID 19738712

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane?
The IUPAC name of 5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane (CID 70365347) is 5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane.
What is the SMILES notation for 5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane?
The canonical SMILES for 5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane is CCCCCCCCCCC1CCC(CCC2COC(c3ccc(F)cc3)OC2)CC1.
What is the InChIKey of 5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane?
The InChIKey is WFZZJGBMRRKQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45FO2/c1-2-3-4-5-6-7-8-9-10-23-11-13-24(14-12-23)15-16-25-21-30-28(31-22-25)26-17-19-27(29)20-18-26/h17-20,23-25,28H,2-16,21-22H2,1H3.
What are the key properties of 5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane?
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane has a molecular weight of 432.66 g/mol, XLogP of 8.60, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane is sourced from PubChem (CID 70365347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).