[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C63H102O6 — CID 138316884

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

[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138316884) has the molecular formula C63H102O6 and a molecular weight of 955.50 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138316884
• Molecular Formula: C63H102O6
• Molecular Weight: 955.50 g/mol
• Exact Mass: 954.77
• IUPAC Name: [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C63H102O6/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/h9,12,18,21-22,25-31,33,35-37,39-40,45,48,60H,4-8,10-11,13-17,19-20,23-24,32,34,38,41-44,46-47,49-59H2,1-3H3/b12-9-,21-18-,25-22-,29-26-,30-27-,31-28-,35-33-,39-36-,40-37-,48-45-
• InChIKey: ZTMNQQWKFUXWBI-FKVZLIDVSA-N
• XLogP: 18.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.50
LogP ≤ 5	18.87
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-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138316884) is [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for [2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)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-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is ZTMNQQWKFUXWBI-FKVZLIDVSA-N. The full InChI is InChI=1S/C63H102O6/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/h9,12,18,21-22,25-31,33,35-37,39-40,45,48,60H,4-8,10-11,13-17,19-20,23-24,32,34,38,41-44,46-47,49-59H2,1-3H3/b12-9-,21-18-,25-22-,29-26-,30-27-,31-28-,35-33-,39-36-,40-37-,48-45-.

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

[2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 955.50 g/mol, XLogP of 18.87, 49 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-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138316884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).