[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate

C58H88O6 — CID 138160174

About [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate

[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate (PubChem CID 138160174) has the molecular formula C58H88O6 and a molecular weight of 881.34 g/mol. Its IUPAC name is [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
• PubChem CID: 138160174
• Molecular Formula: C58H88O6
• Molecular Weight: 881.34 g/mol
• Exact Mass: 880.66
• IUPAC Name: [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C58H88O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,14-21,23-30,34,37,55H,4-6,13,22,31-33,35-36,38-54H2,1-3H3/b10-7-,11-8-,12-9-,17-14-,18-15-,19-16-,23-20-,24-21-,28-25-,29-26-,30-27-,37-34-
• InChIKey: GHNPGPNLNKGDMZ-GFCFAFJFSA-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-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The IUPAC name of [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate (CID 138160174) is [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate.

What is the SMILES notation for [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The canonical SMILES for [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

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

What are the key properties of [2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

[2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate 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-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate is sourced from PubChem (CID 138160174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).