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

C32H52F2O2 — CID 20599897

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

5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 20599897) has the molecular formula C32H52F2O2 and a molecular weight of 506.76 g/mol. Its IUPAC name is 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane
• PubChem CID: 20599897
• Molecular Formula: C32H52F2O2
• Molecular Weight: 506.76 g/mol
• Exact Mass: 506.39
• IUPAC Name: 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane
• SMILES: C/C=C/CC1CCC(CCC2COC(C3CCC(C4CCC(CCC=C(F)F)CC4)CC3)OC2)CC1
• InChI: InChI=1S/C32H52F2O2/c1-2-3-5-24-8-10-26(11-9-24)12-13-27-22-35-32(36-23-27)30-20-18-29(19-21-30)28-16-14-25(15-17-28)6-4-7-31(33)34/h2-3,7,24-30,32H,4-6,8-23H2,1H3/b3-2+
• InChIKey: HLYDWJUOJGWDGI-NSCUHMNNSA-N
• XLogP: 9.70
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.76
LogP ≤ 5	9.70
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-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane?

The IUPAC name of 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane (CID 20599897) is 5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane.

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

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

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

The InChIKey is HLYDWJUOJGWDGI-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H52F2O2/c1-2-3-5-24-8-10-26(11-9-24)12-13-27-22-35-32(36-23-27)30-20-18-29(19-21-30)28-16-14-25(15-17-28)6-4-7-31(33)34/h2-3,7,24-30,32H,4-6,8-23H2,1H3/b3-2+.

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

5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane has a molecular weight of 506.76 g/mol, XLogP of 9.70, 10 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-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).