octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate

C26H40N2O2 — CID 54534501

About octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate

octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate (PubChem CID 54534501) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate.

Molecular Properties

• Compound Name: octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate
• PubChem CID: 54534501
• Molecular Formula: C26H40N2O2
• Molecular Weight: 412.62 g/mol
• Exact Mass: 412.31
• IUPAC Name: octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate
• SMILES: CCCCCCCCOC(=O)c1ncc(C=C(C)C=CC2=C(C)CCCC2(C)C)[nH]1
• InChI: InChI=1S/C26H40N2O2/c1-6-7-8-9-10-11-17-30-25(29)24-27-19-22(28-24)18-20(2)14-15-23-21(3)13-12-16-26(23,4)5/h14-15,18-19H,6-13,16-17H2,1-5H3,(H,27,28)
• InChIKey: YYVCBHUQIDHBPX-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.62
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate?

The IUPAC name of octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate (CID 54534501) is octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate.

What is the SMILES notation for octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate?

The canonical SMILES for octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate is CCCCCCCCOC(=O)c1ncc(C=C(C)C=CC2=C(C)CCCC2(C)C)[nH]1.

What is the InChIKey of octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate?

The InChIKey is YYVCBHUQIDHBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-6-7-8-9-10-11-17-30-25(29)24-27-19-22(28-24)18-20(2)14-15-23-21(3)13-12-16-26(23,4)5/h14-15,18-19H,6-13,16-17H2,1-5H3,(H,27,28).

What are the key properties of octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate?

octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate has a molecular weight of 412.62 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-1H-imidazole-2-carboxylate is sourced from PubChem (CID 54534501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).