16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid

C46H84O4 — CID 134719166

About 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid

16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid (PubChem CID 134719166) has the molecular formula C46H84O4 and a molecular weight of 701.17 g/mol. Its IUPAC name is 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid.

Molecular Properties

• Compound Name: 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid
• PubChem CID: 134719166
• Molecular Formula: C46H84O4
• Molecular Weight: 701.17 g/mol
• Exact Mass: 700.64
• IUPAC Name: 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C46H84O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-39-43-46(49)50-44(40-36-8-6-4-2)41-37-33-30-27-24-22-23-25-28-31-34-38-42-45(47)48/h10-11,13-14,19-20,44H,3-9,12,15-18,21-43H2,1-2H3,(H,47,48)/b11-10-,14-13-,20-19-
• InChIKey: AQOSAERTOGZFPE-ZUJXNCMBSA-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 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid?

The IUPAC name of 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid (CID 134719166) is 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid.

What is the SMILES notation for 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid?

The canonical SMILES for 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid is CCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid?

The InChIKey is AQOSAERTOGZFPE-ZUJXNCMBSA-N. The full InChI is InChI=1S/C46H84O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-35-39-43-46(49)50-44(40-36-8-6-4-2)41-37-33-30-27-24-22-23-25-28-31-34-38-42-45(47)48/h10-11,13-14,19-20,44H,3-9,12,15-18,21-43H2,1-2H3,(H,47,48)/b11-10-,14-13-,20-19-.

What are the key properties of 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid?

16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic 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 16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid is sourced from PubChem (CID 134719166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).