2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane

C30H48F2O — CID 20599464

About 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane

2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane (PubChem CID 20599464) has the molecular formula C30H48F2O and a molecular weight of 462.71 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane.

Molecular Properties

• Compound Name: 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane
• PubChem CID: 20599464
• Molecular Formula: C30H48F2O
• Molecular Weight: 462.71 g/mol
• Exact Mass: 462.37
• IUPAC Name: 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane
• SMILES: C/C=C/C1CCC(CCC2CCC(C3CCC(C4CCC(C=C(F)F)OC4)CC3)CC2)CC1
• InChI: InChI=1S/C30H48F2O/c1-2-3-22-4-6-23(7-5-22)8-9-24-10-12-25(13-11-24)26-14-16-27(17-15-26)28-18-19-29(33-21-28)20-30(31)32/h2-3,20,22-29H,4-19,21H2,1H3/b3-2+
• InChIKey: AVCOQXASBXIJAT-NSCUHMNNSA-N
• XLogP: 9.34
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.71
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane?

The IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane (CID 20599464) is 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane.

What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane?

The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane is C/C=C/C1CCC(CCC2CCC(C3CCC(C4CCC(C=C(F)F)OC4)CC3)CC2)CC1.

What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane?

The InChIKey is AVCOQXASBXIJAT-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H48F2O/c1-2-3-22-4-6-23(7-5-22)8-9-24-10-12-25(13-11-24)26-14-16-27(17-15-26)28-18-19-29(33-21-28)20-30(31)32/h2-3,20,22-29H,4-19,21H2,1H3/b3-2+.

What are the key properties of 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane?

2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane has a molecular weight of 462.71 g/mol, XLogP of 9.34, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane is sourced from PubChem (CID 20599464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).