5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane

C21H32F2O2 — CID 162548124

IUPAC5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane
SMILESCC1CCC(C2OCC(/C=C/C3CCC(C=C(F)F)CC3)CO2)CC1
InChIInChI=1S/C21H32F2O2/c1-15-2-10-19(11-3-15)21-24-13-18(14-25-21)9-6-16-4-7-17(8-5-16)12-20(22)23/h6,9,12,15-19,21H,2-5,7-8,10-11,13-14H2,1H3/b9-6+
InChIKeyLKTMDWOZQIAPBI-RMKNXTFCSA-N
MW354.48 g/mol
LogP5.94
Rot. Bonds4

About 5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane

5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane (PubChem CID 162548124) has the molecular formula C21H32F2O2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane
PubChem CID162548124
Molecular FormulaC21H32F2O2
Molecular Weight354.48 g/mol
Exact Mass354.24
IUPAC Name5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane
SMILESCC1CCC(C2OCC(/C=C/C3CCC(C=C(F)F)CC3)CO2)CC1
InChIInChI=1S/C21H32F2O2/c1-15-2-10-19(11-3-15)21-24-13-18(14-25-21)9-6-16-4-7-17(8-5-16)12-20(22)23/h6,9,12,15-19,21H,2-5,7-8,10-11,13-14H2,1H3/b9-6+
InChIKeyLKTMDWOZQIAPBI-RMKNXTFCSA-N
XLogP5.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylcyclohexyl)-5-[(E)-2-(4-methylcyclohexyl)ethenyl]-1,3-dioxane
CID 54078523
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane
CID 162547999
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599483
1-(2,2-difluoroethenyl)-4-(4-methylcyclohexyl)cyclohexane;methane;molecular hydrogen
CID 158672949
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599496
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
CID 20599587
cyclohexylcyclohexane;1-(2,2-difluoroethenyl)-4-(4-methylcyclohexyl)cyclohexane
CID 91094465
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 20599965
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane
CID 20599552
5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane
CID 20599869
2-(4-methylcyclohexyl)-5-[4-(4-methylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 21359943
1-(2,2-difluoroethenyl)-4-[(4-methylcyclohexyl)methyl]cyclohexane
CID 138493538

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane?
The IUPAC name of 5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane (CID 162548124) is 5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane is CC1CCC(C2OCC(/C=C/C3CCC(C=C(F)F)CC3)CO2)CC1.
What is the InChIKey of 5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane?
The InChIKey is LKTMDWOZQIAPBI-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H32F2O2/c1-15-2-10-19(11-3-15)21-24-13-18(14-25-21)9-6-16-4-7-17(8-5-16)12-20(22)23/h6,9,12,15-19,21H,2-5,7-8,10-11,13-14H2,1H3/b9-6+.
What are the key properties of 5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane?
5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane has a molecular weight of 354.48 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 162548124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).