[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

C64H92O6 — CID 138287480

About [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate

[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (PubChem CID 138287480) has the molecular formula C64H92O6 and a molecular weight of 957.43 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• PubChem CID: 138287480
• Molecular Formula: C64H92O6
• Molecular Weight: 957.43 g/mol
• Exact Mass: 956.69
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C64H92O6/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h7,9-10,12-13,16-22,25-32,34,36-42,46-47,49-50,61H,4-6,8,11,14-15,23-24,33,35,43-45,48,51-60H2,1-3H3/b10-7-,12-9-,16-13-,20-17-,21-18-,22-19-,28-25-,29-26-,30-27-,32-31+,36-34-,40-37-,41-38-,42-39-,49-46-,50-47-
• InChIKey: WGEADXZCJRDLEA-PUBKPBOWSA-N
• XLogP: 17.92
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.43
LogP ≤ 5	17.92
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-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate (CID 138287480) is [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

The InChIKey is WGEADXZCJRDLEA-PUBKPBOWSA-N. The full InChI is InChI=1S/C64H92O6/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h7,9-10,12-13,16-22,25-32,34,36-42,46-47,49-50,61H,4-6,8,11,14-15,23-24,33,35,43-45,48,51-60H2,1-3H3/b10-7-,12-9-,16-13-,20-17-,21-18-,22-19-,28-25-,29-26-,30-27-,32-31+,36-34-,40-37-,41-38-,42-39-,49-46-,50-47-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate?

[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate has a molecular weight of 957.43 g/mol, XLogP of 17.92, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (7Z,9Z,11E,13Z,15Z,17Z,19Z)-docosa-7,9,11,13,15,17,19-heptaenoate is sourced from PubChem (CID 138287480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).