[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C57H86O6 — CID 138192244

About [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138192244) has the molecular formula C57H86O6 and a molecular weight of 867.31 g/mol. Its IUPAC name is [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138192244
• Molecular Formula: C57H86O6
• Molecular Weight: 867.31 g/mol
• Exact Mass: 866.64
• IUPAC Name: [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC
• InChI: InChI=1S/C57H86O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h9-10,12-13,16-32,37,43,46,54H,4-8,11,14-15,33-36,38-42,44-45,47-53H2,1-3H3/b12-9-,13-10-,19-16-,20-17-,23-21-,24-22-,27-25-,28-26-,31-29-,32-30-,37-18-,46-43-
• InChIKey: KDCDFGKJUWRDLP-UVDZTHQTSA-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 [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138192244) is [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC.

What is the InChIKey of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is KDCDFGKJUWRDLP-UVDZTHQTSA-N. The full InChI is InChI=1S/C57H86O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h9-10,12-13,16-32,37,43,46,54H,4-8,11,14-15,33-36,38-42,44-45,47-53H2,1-3H3/b12-9-,13-10-,19-16-,20-17-,23-21-,24-22-,27-25-,28-26-,31-29-,32-30-,37-18-,46-43-.

What are the key properties of [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate 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 [1-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-3-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxypropan-2-yl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138192244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).