[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C58H92O6 — CID 138257527

About [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138257527) has the molecular formula C58H92O6 and a molecular weight of 885.37 g/mol. Its IUPAC name is [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138257527
• Molecular Formula: C58H92O6
• Molecular Weight: 885.37 g/mol
• Exact Mass: 884.69
• IUPAC Name: [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C58H92O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h9-10,12-13,15-29,31,55H,4-8,11,14,30,32-54H2,1-3H3/b12-9-,13-10-,18-15-,19-16-,20-17-,24-21-,25-22-,26-23-,28-27-,31-29-
• InChIKey: RXWDVIWZTSCWNO-COXANDCHSA-N
• XLogP: 16.92
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.37
LogP ≤ 5	16.92
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138257527) is [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is RXWDVIWZTSCWNO-COXANDCHSA-N. The full InChI is InChI=1S/C58H92O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h9-10,12-13,15-29,31,55H,4-8,11,14,30,32-54H2,1-3H3/b12-9-,13-10-,18-15-,19-16-,20-17-,24-21-,25-22-,26-23-,28-27-,31-29-.

What are the key properties of [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 885.37 g/mol, XLogP of 16.92, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138257527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).