[2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C58H88O6 — CID 138204405

About [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 138204405) has the molecular formula C58H88O6 and a molecular weight of 881.34 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 138204405
• Molecular Formula: C58H88O6
• Molecular Weight: 881.34 g/mol
• Exact Mass: 880.66
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C58H88O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h7-12,14,16-21,23,25-27,29-31,33,35-36,38,55H,4-6,13,15,22,24,28,32,34,37,39-54H2,1-3H3/b10-7-,11-8-,12-9-,17-14-,19-16-,21-18-,23-20-,27-25-,30-29-,31-26-,36-33-,38-35-
• InChIKey: LPDXLXDQZLRUGA-QWBPIOOLSA-N
• XLogP: 16.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.34
LogP ≤ 5	16.47
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-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 138204405) is [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is LPDXLXDQZLRUGA-QWBPIOOLSA-N. The full InChI is InChI=1S/C58H88O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h7-12,14,16-21,23,25-27,29-31,33,35-36,38,55H,4-6,13,15,22,24,28,32,34,37,39-54H2,1-3H3/b10-7-,11-8-,12-9-,17-14-,19-16-,21-18-,23-20-,27-25-,30-29-,31-26-,36-33-,38-35-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 881.34 g/mol, XLogP of 16.47, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 138204405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).