5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane

C21H32F2O2 — CID 20599947

IUPAC5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1OCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C21H32F2O2/c1-2-3-21-24-13-19(14-25-21)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-20(22)23/h2-3,12,15-19,21H,4-11,13-14H2,1H3/b3-2+
InChIKeyAWZYYURGPIAXJM-NSCUHMNNSA-N
MW354.48 g/mol
LogP5.94
Rot. Bonds4

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

5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 20599947) has the molecular formula C21H32F2O2 and a molecular weight of 354.48 g/mol. Its IUPAC name is 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID20599947
Molecular FormulaC21H32F2O2
Molecular Weight354.48 g/mol
Exact Mass354.24
IUPAC Name5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1OCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C21H32F2O2/c1-2-3-21-24-13-19(14-25-21)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-20(22)23/h2-3,12,15-19,21H,4-11,13-14H2,1H3/b3-2+
InChIKeyAWZYYURGPIAXJM-NSCUHMNNSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (CID 20599947) is 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1OCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)CO1.
What is the InChIKey of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is AWZYYURGPIAXJM-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H32F2O2/c1-2-3-21-24-13-19(14-25-21)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-20(22)23/h2-3,12,15-19,21H,4-11,13-14H2,1H3/b3-2+.
What are the key properties of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-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-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20599947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).