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

C28H46F2O2 — CID 20599988

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

5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane (PubChem CID 20599988) has the molecular formula C28H46F2O2 and a molecular weight of 452.67 g/mol. Its IUPAC name is 5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane
• PubChem CID: 20599988
• Molecular Formula: C28H46F2O2
• Molecular Weight: 452.67 g/mol
• Exact Mass: 452.35
• IUPAC Name: 5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane
• SMILES: CCC1OCC(C2CCC(C3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CC2)CO1
• InChI: InChI=1S/C28H46F2O2/c1-2-28-31-18-26(19-32-28)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-6-20(7-9-21)4-3-5-27(29)30/h5,20-26,28H,2-4,6-19H2,1H3
• InChIKey: MFHLFEMTDIYJBI-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.67
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane (CID 20599988) is 5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane is CCC1OCC(C2CCC(C3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CC2)CO1.

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

The InChIKey is MFHLFEMTDIYJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46F2O2/c1-2-28-31-18-26(19-32-28)25-16-14-24(15-17-25)23-12-10-22(11-13-23)21-8-6-20(7-9-21)4-3-5-27(29)30/h5,20-26,28H,2-4,6-19H2,1H3.

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

5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane has a molecular weight of 452.67 g/mol, XLogP of 8.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane is sourced from PubChem (CID 20599988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).