18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid

C42H70O4 — CID 134775716

About 18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid

18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid (PubChem CID 134775716) has the molecular formula C42H70O4 and a molecular weight of 639.02 g/mol. Its IUPAC name is 18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid.

Molecular Properties

• Compound Name: 18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid
• PubChem CID: 134775716
• Molecular Formula: C42H70O4
• Molecular Weight: 639.02 g/mol
• Exact Mass: 638.53
• IUPAC Name: 18-[(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(CC)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C42H70O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-36-39-42(45)46-40(4-2)37-34-31-28-25-22-19-17-18-20-23-26-29-32-35-38-41(43)44/h5-6,8-9,11-12,14-15,21,24,30,33,40H,3-4,7,10,13,16-20,22-23,25-29,31-32,34-39H2,1-2H3,(H,43,44)/b6-5-,9-8-,12-11-,15-14-,24-21-,33-30-
• InChIKey: WGIBGIIMAZCHOS-XMFMJPFXSA-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 18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid?

The IUPAC name of 18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid (CID 134775716) is 18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid.

What is the SMILES notation for 18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid?

The canonical SMILES for 18-[(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(CC)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid?

The InChIKey is WGIBGIIMAZCHOS-XMFMJPFXSA-N. The full InChI is InChI=1S/C42H70O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-36-39-42(45)46-40(4-2)37-34-31-28-25-22-19-17-18-20-23-26-29-32-35-38-41(43)44/h5-6,8-9,11-12,14-15,21,24,30,33,40H,3-4,7,10,13,16-20,22-23,25-29,31-32,34-39H2,1-2H3,(H,43,44)/b6-5-,9-8-,12-11-,15-14-,24-21-,33-30-.

What are the key properties of 18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid?

18-[(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 18-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyicosanoic acid is sourced from PubChem (CID 134775716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).