2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane

C26H40F2O2 — CID 20599587

IUPAC2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
SMILESC=CC1CCC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)CC1
InChIInChI=1S/C26H40F2O2/c1-2-18-3-7-22(8-4-18)24-16-29-26(30-17-24)23-13-11-21(12-14-23)20-9-5-19(6-10-20)15-25(27)28/h2,15,18-24,26H,1,3-14,16-17H2
InChIKeyGSHRGUUZXRQIHA-UHFFFAOYSA-N
MW422.60 g/mol
LogP7.36
Rot. Bonds5

About 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane

2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane (PubChem CID 20599587) has the molecular formula C26H40F2O2 and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
PubChem CID20599587
Molecular FormulaC26H40F2O2
Molecular Weight422.60 g/mol
Exact Mass422.30
IUPAC Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
SMILESC=CC1CCC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)CC1
InChIInChI=1S/C26H40F2O2/c1-2-18-3-7-22(8-4-18)24-16-29-26(30-17-24)23-13-11-21(12-14-23)20-9-5-19(6-10-20)15-25(27)28/h2,15,18-24,26H,1,3-14,16-17H2
InChIKeyGSHRGUUZXRQIHA-UHFFFAOYSA-N
XLogP7.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 57.36
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-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane
CID 162547999
5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 88978860
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599496
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599483
5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane
CID 162548124
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 20599965
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599896
1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane
CID 130414821
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane
CID 20599552
4-(4-ethenylcyclohexyl)cyclohexan-1-ol
CID 129130656
1-ethenyl-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane
CID 139825193
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
CID 20599968

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane (CID 20599587) is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane is C=CC1CCC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)CC1.
What is the InChIKey of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane?
The InChIKey is GSHRGUUZXRQIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F2O2/c1-2-18-3-7-22(8-4-18)24-16-29-26(30-17-24)23-13-11-21(12-14-23)20-9-5-19(6-10-20)15-25(27)28/h2,15,18-24,26H,1,3-14,16-17H2.
What are the key properties of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane?
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane has a molecular weight of 422.60 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 20599587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).