[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

C58H98O6 — CID 138314237

About [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138314237) has the molecular formula C58H98O6 and a molecular weight of 891.42 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138314237
• Molecular Formula: C58H98O6
• Molecular Weight: 891.42 g/mol
• Exact Mass: 890.74
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CCCC/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-27-25-23-20-17-14-11-8-5-2/h15-20,22,24-25,27,33,35,40,43,55H,4-14,21,23,26,28-32,34,36-39,41-42,44-54H2,1-3H3/b18-15-,19-16-,20-17-,24-22-,27-25-,35-33-,43-40-
• InChIKey: ZLMJAMAXWIJAFF-ALMDLAIJSA-N
• XLogP: 17.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.42
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (CID 138314237) is [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is CCCC/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is ZLMJAMAXWIJAFF-ALMDLAIJSA-N. The full InChI is InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-27-25-23-20-17-14-11-8-5-2/h15-20,22,24-25,27,33,35,40,43,55H,4-14,21,23,26,28-32,34,36-39,41-42,44-54H2,1-3H3/b18-15-,19-16-,20-17-,24-22-,27-25-,35-33-,43-40-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 891.42 g/mol, XLogP of 17.59, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138314237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).