12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid

C44H74O4 — CID 134733155

About 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid

12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid (PubChem CID 134733155) has the molecular formula C44H74O4 and a molecular weight of 667.07 g/mol. Its IUPAC name is 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid.

Molecular Properties

• Compound Name: 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid
• PubChem CID: 134733155
• Molecular Formula: C44H74O4
• Molecular Weight: 667.07 g/mol
• Exact Mass: 666.56
• IUPAC Name: 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCCCCCCC)CCCCCCCCCCC(=O)O
• InChI: InChI=1S/C44H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-29-33-37-41-44(47)48-42(38-34-30-26-12-10-8-6-4-2)39-35-31-27-24-25-28-32-36-40-43(45)46/h5,7,11,13,15-16,18-19,21-22,29,33,42H,3-4,6,8-10,12,14,17,20,23-28,30-32,34-41H2,1-2H3,(H,45,46)/b7-5-,13-11-,16-15-,19-18-,22-21-,33-29-
• InChIKey: GOMZCXKQDWLHEF-HECHDYLQSA-N
• XLogP: 13.89
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.07
LogP ≤ 5	13.89
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 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid?

The IUPAC name of 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid (CID 134733155) is 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid.

What is the SMILES notation for 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid?

The canonical SMILES for 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCCCCCCC)CCCCCCCCCCC(=O)O.

What is the InChIKey of 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid?

The InChIKey is GOMZCXKQDWLHEF-HECHDYLQSA-N. The full InChI is InChI=1S/C44H74O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-29-33-37-41-44(47)48-42(38-34-30-26-12-10-8-6-4-2)39-35-31-27-24-25-28-32-36-40-43(45)46/h5,7,11,13,15-16,18-19,21-22,29,33,42H,3-4,6,8-10,12,14,17,20,23-28,30-32,34-41H2,1-2H3,(H,45,46)/b7-5-,13-11-,16-15-,19-18-,22-21-,33-29-.

What are the key properties of 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid?

12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid has a molecular weight of 667.07 g/mol, XLogP of 13.89, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid is sourced from PubChem (CID 134733155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).