5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid

C46H84O4 — CID 134756958

About 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid

5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid (PubChem CID 134756958) has the molecular formula C46H84O4 and a molecular weight of 701.17 g/mol. Its IUPAC name is 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid.

Molecular Properties

• Compound Name: 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
• PubChem CID: 134756958
• Molecular Formula: C46H84O4
• Molecular Weight: 701.17 g/mol
• Exact Mass: 700.64
• IUPAC Name: 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CCCC(=O)O
• InChI: InChI=1S/C46H84O4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-43-46(49)50-44(41-39-42-45(47)48)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,44H,3-4,6,8-10,12,14-16,18,20-43H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-
• InChIKey: OYROBVRRJDXQMX-JTBMWNAQSA-N
• XLogP: 15.34
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 40
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.17
LogP ≤ 5	15.34
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 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid?

The IUPAC name of 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid (CID 134756958) is 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid.

What is the SMILES notation for 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid?

The canonical SMILES for 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CCCC(=O)O.

What is the InChIKey of 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid?

The InChIKey is OYROBVRRJDXQMX-JTBMWNAQSA-N. The full InChI is InChI=1S/C46H84O4/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-43-46(49)50-44(41-39-42-45(47)48)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,44H,3-4,6,8-10,12,14-16,18,20-43H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-.

What are the key properties of 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid?

5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid has a molecular weight of 701.17 g/mol, XLogP of 15.34, 40 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid is sourced from PubChem (CID 134756958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).