[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C62H94O6 — CID 138280787

About [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138280787) has the molecular formula C62H94O6 and a molecular weight of 935.43 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138280787
• Molecular Formula: C62H94O6
• Molecular Weight: 935.43 g/mol
• Exact Mass: 934.71
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C62H94O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8-13,16-22,25-32,35,38,41,47,50,59H,4-7,14-15,23-24,33-34,36-37,39-40,42-46,48-49,51-58H2,1-3H3/b11-8-,12-9-,13-10-,19-16-,20-17-,21-18-,25-22-,29-26-,30-27-,31-28-,35-32-,41-38-,50-47-
• InChIKey: VLGQZYGWISRWFY-AAYIBEKBSA-N
• XLogP: 17.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.43
LogP ≤ 5	17.81
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-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138280787) is [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is VLGQZYGWISRWFY-AAYIBEKBSA-N. The full InChI is InChI=1S/C62H94O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8-13,16-22,25-32,35,38,41,47,50,59H,4-7,14-15,23-24,33-34,36-37,39-40,42-46,48-49,51-58H2,1-3H3/b11-8-,12-9-,13-10-,19-16-,20-17-,21-18-,25-22-,29-26-,30-27-,31-28-,35-32-,41-38-,50-47-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 935.43 g/mol, XLogP of 17.81, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138280787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).