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

C24H38F2O2 — CID 20599605

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

2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane (PubChem CID 20599605) has the molecular formula C24H38F2O2 and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
• PubChem CID: 20599605
• Molecular Formula: C24H38F2O2
• Molecular Weight: 396.56 g/mol
• Exact Mass: 396.28
• IUPAC Name: 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
• SMILES: CCC/C=C/C1COC(C2CCC(C3CCC(CC=C(F)F)CC3)CC2)OC1
• InChI: InChI=1S/C24H38F2O2/c1-2-3-4-5-19-16-27-24(28-17-19)22-13-11-21(12-14-22)20-9-6-18(7-10-20)8-15-23(25)26/h4-5,15,18-22,24H,2-3,6-14,16-17H2,1H3/b5-4+
• InChIKey: MPAHMOKZJVWBMX-SNAWJCMRSA-N
• XLogP: 7.12
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.56
LogP ≤ 5	7.12
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-[(E)-pent-1-enyl]-1,3-dioxane?

The IUPAC name of 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane (CID 20599605) is 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane is CCC/C=C/C1COC(C2CCC(C3CCC(CC=C(F)F)CC3)CC2)OC1.

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

The InChIKey is MPAHMOKZJVWBMX-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H38F2O2/c1-2-3-4-5-19-16-27-24(28-17-19)22-13-11-21(12-14-22)20-9-6-18(7-10-20)8-15-23(25)26/h4-5,15,18-22,24H,2-3,6-14,16-17H2,1H3/b5-4+.

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

2-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane has a molecular weight of 396.56 g/mol, XLogP of 7.12, 7 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-[(E)-pent-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20599605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).