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

C23H36F2O2 — CID 20599873

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

5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 20599873) has the molecular formula C23H36F2O2 and a molecular weight of 382.54 g/mol. Its IUPAC name is 5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane
• PubChem CID: 20599873
• Molecular Formula: C23H36F2O2
• Molecular Weight: 382.54 g/mol
• Exact Mass: 382.27
• IUPAC Name: 5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane
• SMILES: C/C=C/CCC1CCC(C2CCC(C3OCC(C=C(F)F)CO3)CC2)CC1
• InChI: InChI=1S/C23H36F2O2/c1-2-3-4-5-17-6-8-19(9-7-17)20-10-12-21(13-11-20)23-26-15-18(16-27-23)14-22(24)25/h2-3,14,17-21,23H,4-13,15-16H2,1H3/b3-2+
• InChIKey: GGJPJHPRDVIWCZ-NSCUHMNNSA-N
• XLogP: 6.72
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.54
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane?

The IUPAC name of 5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane (CID 20599873) is 5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane.

What is the SMILES notation for 5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane?

The canonical SMILES for 5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane is C/C=C/CCC1CCC(C2CCC(C3OCC(C=C(F)F)CO3)CC2)CC1.

What is the InChIKey of 5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane?

The InChIKey is GGJPJHPRDVIWCZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H36F2O2/c1-2-3-4-5-17-6-8-19(9-7-17)20-10-12-21(13-11-20)23-26-15-18(16-27-23)14-22(24)25/h2-3,14,17-21,23H,4-13,15-16H2,1H3/b3-2+.

What are the key properties of 5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane?

5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane has a molecular weight of 382.54 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2-difluoroethenyl)-2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).