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

C30H48F2O2 — CID 20599753

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

2-[(E)-but-1-enyl]-5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 20599753) has the molecular formula C30H48F2O2 and a molecular weight of 478.71 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[(E)-but-1-enyl]-5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane
• PubChem CID: 20599753
• Molecular Formula: C30H48F2O2
• Molecular Weight: 478.71 g/mol
• Exact Mass: 478.36
• IUPAC Name: 2-[(E)-but-1-enyl]-5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane
• SMILES: CC/C=C/C1OCC(C2CCC(C3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CC2)CO1
• InChI: InChI=1S/C30H48F2O2/c1-2-3-7-30-33-20-28(21-34-30)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(9-11-23)5-4-6-29(31)32/h3,6-7,22-28,30H,2,4-5,8-21H2,1H3/b7-3+
• InChIKey: FWKSYSJLRGOLEO-XVNBXDOJSA-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 2-[(E)-but-1-enyl]-5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane?

The IUPAC name of 2-[(E)-but-1-enyl]-5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane (CID 20599753) is 2-[(E)-but-1-enyl]-5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane.

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

The canonical SMILES for 2-[(E)-but-1-enyl]-5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane is CC/C=C/C1OCC(C2CCC(C3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CC2)CO1.

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

The InChIKey is FWKSYSJLRGOLEO-XVNBXDOJSA-N. The full InChI is InChI=1S/C30H48F2O2/c1-2-3-7-30-33-20-28(21-34-30)27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-22(9-11-23)5-4-6-29(31)32/h3,6-7,22-28,30H,2,4-5,8-21H2,1H3/b7-3+.

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

2-[(E)-but-1-enyl]-5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]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 2-[(E)-but-1-enyl]-5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).