17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid

C55H102N2O4 — CID 67767040

About 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid

17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid (PubChem CID 67767040) has the molecular formula C55H102N2O4 and a molecular weight of 855.43 g/mol. Its IUPAC name is 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid.

Molecular Properties

• Compound Name: 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid
• PubChem CID: 67767040
• Molecular Formula: C55H102N2O4
• Molecular Weight: 855.43 g/mol
• Exact Mass: 854.78
• IUPAC Name: 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid
• SMILES: CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCCN1C(CCCCCCCC=CCCCCCCCC(=O)O)=NCC1C
• InChI: InChI=1S/C55H102N2O4/c1-3-4-5-6-7-8-9-10-20-25-30-35-40-45-50-61-55(60)48-43-38-33-28-23-18-12-11-15-19-24-29-34-39-44-49-57-52(2)51-56-53(57)46-41-36-31-26-21-16-13-14-17-22-27-32-37-42-47-54(58)59/h11-14,52H,3-10,15-51H2,1-2H3,(H,58,59)
• InChIKey: BTSURLHAECPMPM-UHFFFAOYSA-N
• XLogP: 17.23
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 48
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.43
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid?

The IUPAC name of 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid (CID 67767040) is 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid.

What is the SMILES notation for 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid?

The canonical SMILES for 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid is CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCCN1C(CCCCCCCC=CCCCCCCCC(=O)O)=NCC1C.

What is the InChIKey of 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid?

The InChIKey is BTSURLHAECPMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H102N2O4/c1-3-4-5-6-7-8-9-10-20-25-30-35-40-45-50-61-55(60)48-43-38-33-28-23-18-12-11-15-19-24-29-34-39-44-49-57-52(2)51-56-53(57)46-41-36-31-26-21-16-13-14-17-22-27-32-37-42-47-54(58)59/h11-14,52H,3-10,15-51H2,1-2H3,(H,58,59).

What are the key properties of 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid?

17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid has a molecular weight of 855.43 g/mol, XLogP of 17.23, 48 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[1-(18-hexadecoxy-18-oxooctadec-9-enyl)-5-methyl-4,5-dihydroimidazol-2-yl]heptadec-9-enoic acid is sourced from PubChem (CID 67767040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).