[3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C58H92O6 — CID 138183200

About [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 138183200) has the molecular formula C58H92O6 and a molecular weight of 885.37 g/mol. Its IUPAC name is [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 138183200
• Molecular Formula: C58H92O6
• Molecular Weight: 885.37 g/mol
• Exact Mass: 884.69
• IUPAC Name: [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C58H92O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(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)52-49-46-43-40-37-34-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-33,35,39,41-42,44,55H,4-6,9,12-15,18,21-24,29-30,34,36-38,40,43,45-54H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,35-32-,42-39-,44-41-
• InChIKey: JAYKOGOAXYBDEF-NTBNRYDNSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 138183200) is [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is JAYKOGOAXYBDEF-NTBNRYDNSA-N. The full InChI is InChI=1S/C58H92O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(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)52-49-46-43-40-37-34-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-33,35,39,41-42,44,55H,4-6,9,12-15,18,21-24,29-30,34,36-38,40,43,45-54H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,35-32-,42-39-,44-41-.

What are the key properties of [3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[3-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-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-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 138183200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).