1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene

C22H23F5O3 — CID 89145197

About 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene

1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 89145197) has the molecular formula C22H23F5O3 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene
• PubChem CID: 89145197
• Molecular Formula: C22H23F5O3
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.16
• IUPAC Name: 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene
• SMILES: C=C(/C=C(\OC)C(=C)C(=C)/C=C\C(=C)C(F)(F)OC1=CC=C(C(F)(F)F)CC1)OC
• InChI: InChI=1S/C22H23F5O3/c1-14(17(4)20(29-6)13-16(3)28-5)7-8-15(2)22(26,27)30-19-11-9-18(10-12-19)21(23,24)25/h7-9,11,13H,1-4,10,12H2,5-6H3/b8-7-,20-13+
• InChIKey: GLAQCWUOHGMMNH-LNKDYXAPSA-N
• XLogP: 6.68
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	6.68
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 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene?

The IUPAC name of 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 89145197) is 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene.

What is the SMILES notation for 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene?

The canonical SMILES for 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene is C=C(/C=C(\OC)C(=C)C(=C)/C=C\C(=C)C(F)(F)OC1=CC=C(C(F)(F)F)CC1)OC.

What is the InChIKey of 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene?

The InChIKey is GLAQCWUOHGMMNH-LNKDYXAPSA-N. The full InChI is InChI=1S/C22H23F5O3/c1-14(17(4)20(29-6)13-16(3)28-5)7-8-15(2)22(26,27)30-19-11-9-18(10-12-19)21(23,24)25/h7-9,11,13H,1-4,10,12H2,5-6H3/b8-7-,20-13+.

What are the key properties of 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene?

1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 430.41 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3Z,7E)-1,1-difluoro-7,9-dimethoxy-2,5,6-trimethylidenedeca-3,7,9-trienoxy]-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89145197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).