[2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C59H104O6 — CID 138292464

About [2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 138292464) has the molecular formula C59H104O6 and a molecular weight of 909.47 g/mol. Its IUPAC name is [2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 138292464
• Molecular Formula: C59H104O6
• Molecular Weight: 909.47 g/mol
• Exact Mass: 908.78
• IUPAC Name: [2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24,26,36,56H,4-6,8-9,11-14,17,20,22-23,25,27-35,37-55H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,36-21-
• InChIKey: WWBKFIQMAMFHDK-INNUIXNSSA-N
• XLogP: 18.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.47
LogP ≤ 5	18.43
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-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 138292464) is [2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is WWBKFIQMAMFHDK-INNUIXNSSA-N. The full InChI is InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,21,24,26,36,56H,4-6,8-9,11-14,17,20,22-23,25,27-35,37-55H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,36-21-.

What are the key properties of [2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 909.47 g/mol, XLogP of 18.43, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-icosanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 138292464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).