5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione

C22H30N2O2 — CID 134315167

About 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione

5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione (PubChem CID 134315167) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione.

Molecular Properties

• Compound Name: 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione
• PubChem CID: 134315167
• Molecular Formula: C22H30N2O2
• Molecular Weight: 354.49 g/mol
• Exact Mass: 354.23
• IUPAC Name: 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione
• SMILES: CC1=C(CC/C(C)=C/C=C/C(C)=C/C2=NC(=O)NC2=O)C(C)(C)CCC1
• InChI: InChI=1S/C22H30N2O2/c1-15(11-12-18-17(3)10-7-13-22(18,4)5)8-6-9-16(2)14-19-20(25)24-21(26)23-19/h6,8-9,14H,7,10-13H2,1-5H3,(H,24,25,26)/b9-6+,15-8+,16-14+
• InChIKey: PAVVBDUKIBXEJA-SNQZJYSLSA-N
• XLogP: 5.43
• TPSA: 58.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.49
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione?

The IUPAC name of 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione (CID 134315167) is 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione.

What is the SMILES notation for 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione?

The canonical SMILES for 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione is CC1=C(CC/C(C)=C/C=C/C(C)=C/C2=NC(=O)NC2=O)C(C)(C)CCC1.

What is the InChIKey of 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione?

The InChIKey is PAVVBDUKIBXEJA-SNQZJYSLSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-15(11-12-18-17(3)10-7-13-22(18,4)5)8-6-9-16(2)14-19-20(25)24-21(26)23-19/h6,8-9,14H,7,10-13H2,1-5H3,(H,24,25,26)/b9-6+,15-8+,16-14+.

What are the key properties of 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione?

5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione has a molecular weight of 354.49 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1E,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5-trienyl]imidazole-2,4-dione is sourced from PubChem (CID 134315167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).