[3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C63H108O5 — CID 164508449

About [3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 164508449) has the molecular formula C63H108O5 and a molecular weight of 945.55 g/mol. Its IUPAC name is [3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 164508449
• Molecular Formula: C63H108O5
• Molecular Weight: 945.55 g/mol
• Exact Mass: 944.82
• IUPAC Name: [3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C63H108O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-38-41-44-47-50-53-56-62(64)67-60-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)59-66-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32-33,35,61H,4-8,10-11,13-15,22-24,30-31,34,36-60H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-32-,35-27-
• InChIKey: ZVXVSPNNVNEBRY-HCJAFIELSA-N
• XLogP: 19.79
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 52
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.55
LogP ≤ 5	19.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 164508449) is [3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is ZVXVSPNNVNEBRY-HCJAFIELSA-N. The full InChI is InChI=1S/C63H108O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-38-41-44-47-50-53-56-62(64)67-60-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)59-66-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,16-21,25-29,32-33,35,61H,4-8,10-11,13-15,22-24,30-31,34,36-60H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-32-,35-27-.

What are the key properties of [3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 945.55 g/mol, XLogP of 19.79, 52 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z)-icosa-11,14-dienoxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 164508449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).