3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid

C46H78O4 — CID 134744429

About 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid

3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid (PubChem CID 134744429) has the molecular formula C46H78O4 and a molecular weight of 695.13 g/mol. Its IUPAC name is 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid.

Molecular Properties

• Compound Name: 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid
• PubChem CID: 134744429
• Molecular Formula: C46H78O4
• Molecular Weight: 695.13 g/mol
• Exact Mass: 694.59
• IUPAC Name: 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCCCCCCCCCCCCCCCCCC)CC(=O)O
• InChI: InChI=1S/C46H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44(43-45(47)48)50-46(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-43H2,1-2H3,(H,47,48)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-
• InChIKey: KNINEOQMKTTWIM-HSGDLOGBSA-N
• XLogP: 14.67
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.13
LogP ≤ 5	14.67
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid?

The IUPAC name of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid (CID 134744429) is 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid.

What is the SMILES notation for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid?

The canonical SMILES for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCCCCCCCCCCCCCCCCCC)CC(=O)O.

What is the InChIKey of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid?

The InChIKey is KNINEOQMKTTWIM-HSGDLOGBSA-N. The full InChI is InChI=1S/C46H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44(43-45(47)48)50-46(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-43H2,1-2H3,(H,47,48)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-.

What are the key properties of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid?

3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid has a molecular weight of 695.13 g/mol, XLogP of 14.67, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxytetracosanoic acid is sourced from PubChem (CID 134744429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).