1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane

C22H33F3O — CID 134568785

About 1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane

1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane (PubChem CID 134568785) has the molecular formula C22H33F3O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane.

Molecular Properties

• Compound Name: 1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane
• PubChem CID: 134568785
• Molecular Formula: C22H33F3O
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.25
• IUPAC Name: 1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane
• SMILES: C=C/C(=C\C=C(/C)C1CCC(C2CCC(CC)CC2)CC1)OC(F)(F)F
• InChI: InChI=1S/C22H33F3O/c1-4-17-7-9-19(10-8-17)20-13-11-18(12-14-20)16(3)6-15-21(5-2)26-22(23,24)25/h5-6,15,17-20H,2,4,7-14H2,1,3H3/b16-6+,21-15+
• InChIKey: FOLAFUPMENAHJG-WMOTYHMXSA-N
• XLogP: 7.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.50
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane?

The IUPAC name of 1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane (CID 134568785) is 1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane.

What is the SMILES notation for 1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane?

The canonical SMILES for 1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane is C=C/C(=C\C=C(/C)C1CCC(C2CCC(CC)CC2)CC1)OC(F)(F)F.

What is the InChIKey of 1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane?

The InChIKey is FOLAFUPMENAHJG-WMOTYHMXSA-N. The full InChI is InChI=1S/C22H33F3O/c1-4-17-7-9-19(10-8-17)20-13-11-18(12-14-20)16(3)6-15-21(5-2)26-22(23,24)25/h5-6,15,17-20H,2,4,7-14H2,1,3H3/b16-6+,21-15+.

What are the key properties of 1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane?

1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane has a molecular weight of 370.50 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane is sourced from PubChem (CID 134568785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).