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

C30H48F2O2 — CID 20599896

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

5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 20599896) has the molecular formula C30H48F2O2 and a molecular weight of 478.71 g/mol. Its IUPAC name is 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
• PubChem CID: 20599896
• Molecular Formula: C30H48F2O2
• Molecular Weight: 478.71 g/mol
• Exact Mass: 478.36
• IUPAC Name: 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
• SMILES: C/C=C/CC1CCC(CCC2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)CC1
• InChI: InChI=1S/C30H48F2O2/c1-2-3-4-22-5-7-23(8-6-22)9-10-25-20-33-30(34-21-25)28-17-15-27(16-18-28)26-13-11-24(12-14-26)19-29(31)32/h2-3,19,22-28,30H,4-18,20-21H2,1H3/b3-2+
• InChIKey: VIVOYGZRSBDSFI-NSCUHMNNSA-N
• XLogP: 8.92
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.71
LogP ≤ 5	8.92
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-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane?

The IUPAC name of 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane (CID 20599896) is 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane.

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

The canonical SMILES for 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane is C/C=C/CC1CCC(CCC2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)CC1.

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

The InChIKey is VIVOYGZRSBDSFI-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H48F2O2/c1-2-3-4-22-5-7-23(8-6-22)9-10-25-20-33-30(34-21-25)28-17-15-27(16-18-28)26-13-11-24(12-14-26)19-29(31)32/h2-3,19,22-28,30H,4-18,20-21H2,1H3/b3-2+.

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

5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane has a molecular weight of 478.71 g/mol, XLogP of 8.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).