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

C22H34F2O3 — CID 143889436

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

2-ethenyl-5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane (PubChem CID 143889436) has the molecular formula C22H34F2O3 and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-ethenyl-5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane.

Molecular Properties

• Compound Name: 2-ethenyl-5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane
• PubChem CID: 143889436
• Molecular Formula: C22H34F2O3
• Molecular Weight: 384.51 g/mol
• Exact Mass: 384.25
• IUPAC Name: 2-ethenyl-5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane
• SMILES: C=CC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)CC2)CO1
• InChI: InChI=1S/C22H34F2O3/c1-5-16(22(24)21(23)15(3)25-4)13-27-20-11-7-17(8-12-20)18-9-10-19(6-2)26-14-18/h6,17-20H,2,5,7-14H2,1,3-4H3/b21-15-,22-16-
• InChIKey: UCIZZERRQHQANE-BMJUYKDLSA-N
• XLogP: 6.02
• 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	384.51
LogP ≤ 5	6.02
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-ethenyl-5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane (CID 143889436) is 2-ethenyl-5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane.

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

The canonical SMILES for 2-ethenyl-5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane is C=CC1CCC(C2CCC(OC/C(CC)=C(F)/C(F)=C(\C)OC)CC2)CO1.

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

The InChIKey is UCIZZERRQHQANE-BMJUYKDLSA-N. The full InChI is InChI=1S/C22H34F2O3/c1-5-16(22(24)21(23)15(3)25-4)13-27-20-11-7-17(8-12-20)18-9-10-19(6-2)26-14-18/h6,17-20H,2,5,7-14H2,1,3-4H3/b21-15-,22-16-.

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

2-ethenyl-5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane has a molecular weight of 384.51 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-5-[4-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]cyclohexyl]oxane is sourced from PubChem (CID 143889436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).