3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid

C42H70O4 — CID 134757029

About 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid

3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid (PubChem CID 134757029) has the molecular formula C42H70O4 and a molecular weight of 639.02 g/mol. Its IUPAC name is 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid.

Molecular Properties

• Compound Name: 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid
• PubChem CID: 134757029
• Molecular Formula: C42H70O4
• Molecular Weight: 639.02 g/mol
• Exact Mass: 638.53
• IUPAC Name: 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCCCCCCCCCCCCCC)CC(=O)O
• InChI: InChI=1S/C42H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(45)46-40(39-41(43)44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-39H2,1-2H3,(H,43,44)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-
• InChIKey: OZEZHPSUFXIFFI-HSBBONCLSA-N
• XLogP: 13.11
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.02
LogP ≤ 5	13.11
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 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid?

The IUPAC name of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid (CID 134757029) is 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid.

What is the SMILES notation for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid?

The canonical SMILES for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCCCCCCCCCCCCCC)CC(=O)O.

What is the InChIKey of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid?

The InChIKey is OZEZHPSUFXIFFI-HSBBONCLSA-N. The full InChI is InChI=1S/C42H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(45)46-40(39-41(43)44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-39H2,1-2H3,(H,43,44)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-.

What are the key properties of 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid?

3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid has a molecular weight of 639.02 g/mol, XLogP of 13.11, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid is sourced from PubChem (CID 134757029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).