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

C30H48F2O2 — CID 20599602

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

2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]-1,3-dioxane (PubChem CID 20599602) has the molecular formula C30H48F2O2 and a molecular weight of 478.71 g/mol. Its IUPAC name is 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]-1,3-dioxane
• PubChem CID: 20599602
• Molecular Formula: C30H48F2O2
• Molecular Weight: 478.71 g/mol
• Exact Mass: 478.36
• IUPAC Name: 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]-1,3-dioxane
• SMILES: C/C=C/CCC1CCC(C2COC(C3CCC(C4CCC(CC=C(F)F)CC4)CC3)OC2)CC1
• InChI: InChI=1S/C30H48F2O2/c1-2-3-4-5-22-6-13-26(14-7-22)28-20-33-30(34-21-28)27-17-15-25(16-18-27)24-11-8-23(9-12-24)10-19-29(31)32/h2-3,19,22-28,30H,4-18,20-21H2,1H3/b3-2+
• InChIKey: BHAQUNXOJRPQOB-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 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]-1,3-dioxane?

The IUPAC name of 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]-1,3-dioxane (CID 20599602) is 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]-1,3-dioxane is C/C=C/CCC1CCC(C2COC(C3CCC(C4CCC(CC=C(F)F)CC4)CC3)OC2)CC1.

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

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

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

2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]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-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[4-[(E)-pent-3-enyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).