15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid

C46H84O4 — CID 134741611

About 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid

15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid (PubChem CID 134741611) has the molecular formula C46H84O4 and a molecular weight of 701.17 g/mol. Its IUPAC name is 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid.

Molecular Properties

• Compound Name: 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
• PubChem CID: 134741611
• Molecular Formula: C46H84O4
• Molecular Weight: 701.17 g/mol
• Exact Mass: 700.64
• IUPAC Name: 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C46H84O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-27-31-35-39-43-46(49)50-44(40-36-32-28-10-8-6-4-2)41-37-33-29-25-22-21-23-26-30-34-38-42-45(47)48/h5,7,11-12,14-15,44H,3-4,6,8-10,13,16-43H2,1-2H3,(H,47,48)/b7-5-,12-11-,15-14-
• InChIKey: JNLUTQVFAILGQE-BBDKIWCZSA-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 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid?

The IUPAC name of 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid (CID 134741611) is 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid.

What is the SMILES notation for 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid?

The canonical SMILES for 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid?

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

What are the key properties of 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid?

15-[(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 15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid is sourced from PubChem (CID 134741611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).