[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C63H98O6 — CID 138211604

About [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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 138211604) has the molecular formula C63H98O6 and a molecular weight of 951.47 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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: [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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: 138211604
• Molecular Formula: C63H98O6
• Molecular Weight: 951.47 g/mol
• Exact Mass: 950.74
• IUPAC Name: [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21-22,25-31,33,35-37,39-40,45-46,48-49,60H,4-8,10-11,13-15,17,20,23-24,32,34,38,41-44,47,50-59H2,1-3H3/b12-9-,19-16-,21-18-,25-22-,29-26-,30-27-,31-28-,35-33-,39-36-,40-37-,48-45-,49-46-
• InChIKey: MLLRSBCXIVXHBG-JEDSKEGISA-N
• XLogP: 18.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.47
LogP ≤ 5	18.42
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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 [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138211604) is [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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 [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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 [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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 MLLRSBCXIVXHBG-JEDSKEGISA-N. The full InChI is InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21-22,25-31,33,35-37,39-40,45-46,48-49,60H,4-8,10-11,13-15,17,20,23-24,32,34,38,41-44,47,50-59H2,1-3H3/b12-9-,19-16-,21-18-,25-22-,29-26-,30-27-,31-28-,35-33-,39-36-,40-37-,48-45-,49-46-.

What are the key properties of [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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 951.47 g/mol, XLogP of 18.42, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(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 138211604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).