5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane

C33H54F2O2 — CID 20599940

About 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane

5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane (PubChem CID 20599940) has the molecular formula C33H54F2O2 and a molecular weight of 520.79 g/mol. Its IUPAC name is 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane
• PubChem CID: 20599940
• Molecular Formula: C33H54F2O2
• Molecular Weight: 520.79 g/mol
• Exact Mass: 520.41
• IUPAC Name: 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane
• SMILES: C/C=C/CCC1CCC(OCCCC2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CO2)CC1
• InChI: InChI=1S/C33H54F2O2/c1-2-3-4-6-25-10-19-32(20-11-25)36-22-5-7-31-21-18-30(24-37-31)29-16-14-28(15-17-29)27-12-8-26(9-13-27)23-33(34)35/h2-3,23,25-32H,4-22,24H2,1H3/b3-2+
• InChIKey: MSGVNJRLLMEIJI-NSCUHMNNSA-N
• XLogP: 9.89
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.79
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane?

The IUPAC name of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane (CID 20599940) is 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane.

What is the SMILES notation for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane?

The canonical SMILES for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane is C/C=C/CCC1CCC(OCCCC2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CO2)CC1.

What is the InChIKey of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane?

The InChIKey is MSGVNJRLLMEIJI-NSCUHMNNSA-N. The full InChI is InChI=1S/C33H54F2O2/c1-2-3-4-6-25-10-19-32(20-11-25)36-22-5-7-31-21-18-30(24-37-31)29-16-14-28(15-17-29)27-12-8-26(9-13-27)23-33(34)35/h2-3,23,25-32H,4-22,24H2,1H3/b3-2+.

What are the key properties of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane?

5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane has a molecular weight of 520.79 g/mol, XLogP of 9.89, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane is sourced from PubChem (CID 20599940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).