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

C34H56F2O — CID 20599624

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

2-[4-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane (PubChem CID 20599624) has the molecular formula C34H56F2O and a molecular weight of 518.82 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
• PubChem CID: 20599624
• Molecular Formula: C34H56F2O
• Molecular Weight: 518.82 g/mol
• Exact Mass: 518.43
• IUPAC Name: 2-[4-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
• SMILES: C/C=C/CCC1CCC(C2CCC(C3CCC(CCCCC4CCC(C=C(F)F)CC4)CC3)CC2)OC1
• InChI: InChI=1S/C34H56F2O/c1-2-3-4-9-29-16-23-33(37-25-29)32-21-19-31(20-22-32)30-17-14-27(15-18-30)8-6-5-7-26-10-12-28(13-11-26)24-34(35)36/h2-3,24,26-33H,4-23,25H2,1H3/b3-2+
• InChIKey: AUAGGCYZNBPYHG-NSCUHMNNSA-N
• XLogP: 10.90
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.82
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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

The IUPAC name of 2-[4-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane (CID 20599624) is 2-[4-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane.

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

The canonical SMILES for 2-[4-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane is C/C=C/CCC1CCC(C2CCC(C3CCC(CCCCC4CCC(C=C(F)F)CC4)CC3)CC2)OC1.

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

The InChIKey is AUAGGCYZNBPYHG-NSCUHMNNSA-N. The full InChI is InChI=1S/C34H56F2O/c1-2-3-4-9-29-16-23-33(37-25-29)32-21-19-31(20-22-32)30-17-14-27(15-18-30)8-6-5-7-26-10-12-28(13-11-26)24-34(35)36/h2-3,24,26-33H,4-23,25H2,1H3/b3-2+.

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

2-[4-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane has a molecular weight of 518.82 g/mol, XLogP of 10.90, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane is sourced from PubChem (CID 20599624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).