[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C61H94O6 — CID 138131783

About [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138131783) has the molecular formula C61H94O6 and a molecular weight of 923.42 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138131783
• Molecular Formula: C61H94O6
• Molecular Weight: 923.42 g/mol
• Exact Mass: 922.71
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC
• InChI: InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-12,14,16-21,23,25-28,30-33,35,38,41,58H,4-6,8,13,15,22,24,29,34,36-37,39-40,42-57H2,1-3H3/b10-7-,12-9-,14-11-,19-16-,20-17-,21-18-,26-23-,27-25-,30-28-,33-31-,35-32-,41-38-
• InChIKey: BXROPXSIJQDARW-UGQUDSIJSA-N
• XLogP: 17.64
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.42
LogP ≤ 5	17.64
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-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138131783) is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is BXROPXSIJQDARW-UGQUDSIJSA-N. The full InChI is InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-12,14,16-21,23,25-28,30-33,35,38,41,58H,4-6,8,13,15,22,24,29,34,36-37,39-40,42-57H2,1-3H3/b10-7-,12-9-,14-11-,19-16-,20-17-,21-18-,26-23-,27-25-,30-28-,33-31-,35-32-,41-38-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 923.42 g/mol, XLogP of 17.64, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138131783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).