[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

C61H92O6 — CID 138176961

About [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138176961) has the molecular formula C61H92O6 and a molecular weight of 921.40 g/mol. Its IUPAC name is [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138176961
• Molecular Formula: C61H92O6
• Molecular Weight: 921.40 g/mol
• Exact Mass: 920.69
• IUPAC Name: [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCC/C=C\C=C\C=C/C=C\C=C/C=C\CC
• InChI: InChI=1S/C61H92O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,14-26,28,31,34-35,37-38,40-41,44,58H,4-7,10,13,27,29-30,32-33,36,39,42-43,45-57H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,28-26-,34-31+,38-35-,40-37-,44-41-
• InChIKey: IHXCYPZFRPQNLA-XCLNQECTSA-N
• XLogP: 17.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.40
LogP ≤ 5	17.42
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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (CID 138176961) is [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCC/C=C\C=C\C=C/C=C\C=C/C=C\CC.

What is the InChIKey of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is IHXCYPZFRPQNLA-XCLNQECTSA-N. The full InChI is InChI=1S/C61H92O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,14-26,28,31,34-35,37-38,40-41,44,58H,4-7,10,13,27,29-30,32-33,36,39,42-43,45-57H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,19-16-,23-20-,24-21-,25-22-,28-26-,34-31+,38-35-,40-37-,44-41-.

What are the key properties of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 921.40 g/mol, XLogP of 17.42, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138176961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).