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

C44H74O4 — CID 134761614

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

10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid (PubChem CID 134761614) has the molecular formula C44H74O4 and a molecular weight of 667.07 g/mol. Its IUPAC name is 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid.

Molecular Properties

• Compound Name: 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid
• PubChem CID: 134761614
• Molecular Formula: C44H74O4
• Molecular Weight: 667.07 g/mol
• Exact Mass: 666.56
• IUPAC Name: 10-[(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(CCCCCCCCCCCC)CCCCCCCCC(=O)O
• InChI: InChI=1S/C44H74O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-33-37-41-44(47)48-42(39-35-31-28-29-32-36-40-43(45)46)38-34-30-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,33,42H,3-4,6,8-10,12,14-15,18,21,24-26,28-32,34-41H2,1-2H3,(H,45,46)/b7-5-,13-11-,17-16-,20-19-,23-22-,33-27-
• InChIKey: QOFWJIOHJGSBAT-PMFAGNCZSA-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 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid?

The IUPAC name of 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid (CID 134761614) is 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid.

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

The canonical SMILES for 10-[(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(CCCCCCCCCCCC)CCCCCCCCC(=O)O.

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

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

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

10-[(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 10-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxydocosanoic acid is sourced from PubChem (CID 134761614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).