5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane

C22H36F2O3 — CID 143889298

About 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane

5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane (PubChem CID 143889298) has the molecular formula C22H36F2O3 and a molecular weight of 386.52 g/mol. Its IUPAC name is 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane.

Molecular Properties

• Compound Name: 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane
• PubChem CID: 143889298
• Molecular Formula: C22H36F2O3
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.26
• IUPAC Name: 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane
• SMILES: CC/C(COC1CCC(C2CCC(CC)CO2)CC1)=C(F)\C(F)=C(/C)OC
• InChI: InChI=1S/C22H36F2O3/c1-5-16-7-12-20(27-13-16)18-8-10-19(11-9-18)26-14-17(6-2)22(24)21(23)15(3)25-4/h16,18-20H,5-14H2,1-4H3/b21-15-,22-17-
• InChIKey: RAMUNPUAQRQLQR-MTZWUWKKSA-N
• XLogP: 6.25
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane?

The IUPAC name of 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane (CID 143889298) is 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane.

What is the SMILES notation for 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane?

The canonical SMILES for 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane is CC/C(COC1CCC(C2CCC(CC)CO2)CC1)=C(F)\C(F)=C(/C)OC.

What is the InChIKey of 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane?

The InChIKey is RAMUNPUAQRQLQR-MTZWUWKKSA-N. The full InChI is InChI=1S/C22H36F2O3/c1-5-16-7-12-20(27-13-16)18-8-10-19(11-9-18)26-14-17(6-2)22(24)21(23)15(3)25-4/h16,18-20H,5-14H2,1-4H3/b21-15-,22-17-.

What are the key properties of 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane?

5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane has a molecular weight of 386.52 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane is sourced from PubChem (CID 143889298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).