1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene

C₂₆H₃₃F₃O₂ — CID 143772400

About 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene

1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene (PubChem CID 143772400) has the molecular formula C₂₆H₃₃F₃O₂ and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene
• PubChem CID: 143772400
• Molecular Formula: C₂₆H₃₃F₃O₂
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.24
• IUPAC Name: 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene
• SMILES: C=C(/C=C\C(=C)C1=C(F)C=C(C(C)OCC(C)C)CC1)C(=C)/C(F)=C(\F)C(=C)OCC
• InChI: InChI=1S/C26H33F3O2/c1-9-30-21(8)26(29)25(28)19(6)17(4)10-11-18(5)23-13-12-22(14-24(23)27)20(7)31-15-16(2)3/h10-11,14,16,20H,4-6,8-9,12-13,15H2,1-3,7H3/b11-10-,26-25-
• InChIKey: WSQVICYDPZIMFX-SXSLVMORSA-N
• XLogP: 7.92
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene?

The IUPAC name of 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene (CID 143772400) is 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene.

What is the SMILES notation for 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene?

The canonical SMILES for 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene is C=C(/C=C\C(=C)C1=C(F)C=C(C(C)OCC(C)C)CC1)C(=C)/C(F)=C(\F)C(=C)OCC.

What is the InChIKey of 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene?

The InChIKey is WSQVICYDPZIMFX-SXSLVMORSA-N. The full InChI is InChI=1S/C26H33F3O2/c1-9-30-21(8)26(29)25(28)19(6)17(4)10-11-18(5)23-13-12-22(14-24(23)27)20(7)31-15-16(2)3/h10-11,14,16,20H,4-6,8-9,12-13,15H2,1-3,7H3/b11-10-,26-25-.

What are the key properties of 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene?

1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene has a molecular weight of 434.54 g/mol, XLogP of 7.92, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene is sourced from PubChem (CID 143772400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143772400 — identifiers, structure, computed properties (public domain)

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