[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

C57H86O6 — CID 138205609

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (PubChem CID 138205609) has the molecular formula C57H86O6 and a molecular weight of 867.31 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• PubChem CID: 138205609
• Molecular Formula: C57H86O6
• Molecular Weight: 867.31 g/mol
• Exact Mass: 866.64
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C57H86O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h7,9-10,12-13,16-21,23-28,30-31,33,35,37,43,46,54H,4-6,8,11,14-15,22,29,32,34,36,38-42,44-45,47-53H2,1-3H3/b10-7-,12-9-,16-13-,20-17-,21-19-,25-23-,26-24-,28-27+,31-30-,35-33-,37-18-,46-43-
• InChIKey: LSTUWQCUFVREBG-USJRHVDVSA-N
• XLogP: 16.08
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.31
LogP ≤ 5	16.08
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 [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (CID 138205609) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The InChIKey is LSTUWQCUFVREBG-USJRHVDVSA-N. The full InChI is InChI=1S/C57H86O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h7,9-10,12-13,16-21,23-28,30-31,33,35,37,43,46,54H,4-6,8,11,14-15,22,29,32,34,36,38-42,44-45,47-53H2,1-3H3/b10-7-,12-9-,16-13-,20-17-,21-19-,25-23-,26-24-,28-27+,31-30-,35-33-,37-18-,46-43-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate has a molecular weight of 867.31 g/mol, XLogP of 16.08, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is sourced from PubChem (CID 138205609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).