11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid

C38H62O4 — CID 134758426

About 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid

11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid (PubChem CID 134758426) has the molecular formula C38H62O4 and a molecular weight of 582.91 g/mol. Its IUPAC name is 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid
• PubChem CID: 134758426
• Molecular Formula: C38H62O4
• Molecular Weight: 582.91 g/mol
• Exact Mass: 582.46
• IUPAC Name: 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCC)CCCCCCCCCC(=O)O
• InChI: InChI=1S/C38H62O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-35-38(41)42-36(32-28-6-4-2)33-29-25-22-21-23-26-30-34-37(39)40/h5,7,9-10,12-13,15-16,18-19,24,27,36H,3-4,6,8,11,14,17,20-23,25-26,28-35H2,1-2H3,(H,39,40)/b7-5-,10-9-,13-12-,16-15-,19-18-,27-24-
• InChIKey: PLQJBJDAOIHSLL-VLDPFNONSA-N
• XLogP: 11.55
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.91
LogP ≤ 5	11.55
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 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid?

The IUPAC name of 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid (CID 134758426) is 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid.

What is the SMILES notation for 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid?

The canonical SMILES for 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CCCCC)CCCCCCCCCC(=O)O.

What is the InChIKey of 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid?

The InChIKey is PLQJBJDAOIHSLL-VLDPFNONSA-N. The full InChI is InChI=1S/C38H62O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-35-38(41)42-36(32-28-6-4-2)33-29-25-22-21-23-26-30-34-37(39)40/h5,7,9-10,12-13,15-16,18-19,24,27,36H,3-4,6,8,11,14,17,20-23,25-26,28-35H2,1-2H3,(H,39,40)/b7-5-,10-9-,13-12-,16-15-,19-18-,27-24-.

What are the key properties of 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid?

11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid has a molecular weight of 582.91 g/mol, XLogP of 11.55, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134758426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).