[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate

C61H100O6 — CID 138195983

About [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate

[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate (PubChem CID 138195983) has the molecular formula C61H100O6 and a molecular weight of 929.46 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate
• PubChem CID: 138195983
• Molecular Formula: C61H100O6
• Molecular Weight: 929.46 g/mol
• Exact Mass: 928.75
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,15,17-18,20-21,24,26,29,31,34,37,40,46,49,58H,4-7,10,13-14,16,19,22-23,25,27-28,30,32-33,35-36,38-39,41-45,47-48,50-57H2,1-3H3/b11-8-,12-9-,18-15-,20-17-,24-21-,29-26-,34-31-,40-37-,49-46-
• InChIKey: KOVGVRLPOHYNKL-PEHICIOYSA-N
• XLogP: 18.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.46
LogP ≤ 5	18.31
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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate (CID 138195983) is [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate.

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

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate?

The InChIKey is KOVGVRLPOHYNKL-PEHICIOYSA-N. The full InChI is InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,15,17-18,20-21,24,26,29,31,34,37,40,46,49,58H,4-7,10,13-14,16,19,22-23,25,27-28,30,32-33,35-36,38-39,41-45,47-48,50-57H2,1-3H3/b11-8-,12-9-,18-15-,20-17-,24-21-,29-26-,34-31-,40-37-,49-46-.

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

[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate has a molecular weight of 929.46 g/mol, XLogP of 18.31, 48 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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (Z)-henicos-9-enoate is sourced from PubChem (CID 138195983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).