[3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C62H102O6 — CID 138265662

About [3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138265662) has the molecular formula C62H102O6 and a molecular weight of 943.49 g/mol. Its IUPAC name is [3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138265662
• Molecular Formula: C62H102O6
• Molecular Weight: 943.49 g/mol
• Exact Mass: 942.77
• IUPAC Name: [3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• 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/CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H102O6/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/h9,12,16,18-19,21-22,25,27-28,30-32,35,38,41,47,50,59H,4-8,10-11,13-15,17,20,23-24,26,29,33-34,36-37,39-40,42-46,48-49,51-58H2,1-3H3/b12-9-,19-16-,21-18-,25-22-,30-27-,31-28-,35-32-,41-38-,50-47-
• InChIKey: SWOKFOQGXLGOLZ-OCVZNLDSSA-N
• XLogP: 18.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.49
LogP ≤ 5	18.70
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 [3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138265662) is [3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

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

The canonical SMILES for [3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate 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/CCCCC)COC(=O)CCCCCCCCCCCCCCCCCC.

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

The InChIKey is SWOKFOQGXLGOLZ-OCVZNLDSSA-N. The full InChI is InChI=1S/C62H102O6/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/h9,12,16,18-19,21-22,25,27-28,30-32,35,38,41,47,50,59H,4-8,10-11,13-15,17,20,23-24,26,29,33-34,36-37,39-40,42-46,48-49,51-58H2,1-3H3/b12-9-,19-16-,21-18-,25-22-,30-27-,31-28-,35-32-,41-38-,50-47-.

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

[3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 943.49 g/mol, XLogP of 18.70, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-nonadecanoyloxy-2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138265662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).