5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid

C44H74O4 — CID 134748611

About 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid

5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid (PubChem CID 134748611) has the molecular formula C44H74O4 and a molecular weight of 667.07 g/mol. Its IUPAC name is 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid.

Molecular Properties

• Compound Name: 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid
• PubChem CID: 134748611
• Molecular Formula: C44H74O4
• Molecular Weight: 667.07 g/mol
• Exact Mass: 666.56
• IUPAC Name: 5-[(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(CCCCCCCCCCCCCCCCC)CCCC(=O)O
• InChI: InChI=1S/C44H74O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41-44(47)48-42(39-37-40-43(45)46)38-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41H2,1-2H3,(H,45,46)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-
• InChIKey: LZHQZJXZHLHTSK-HSBBONCLSA-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 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid?

The IUPAC name of 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid (CID 134748611) is 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid.

What is the SMILES notation for 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid?

The canonical SMILES for 5-[(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(CCCCCCCCCCCCCCCCC)CCCC(=O)O.

What is the InChIKey of 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid?

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

What are the key properties of 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid?

5-[(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 5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid is sourced from PubChem (CID 134748611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).