[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C63H100O6 — CID 138253550

About [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138253550) has the molecular formula C63H100O6 and a molecular weight of 953.49 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138253550
• Molecular Formula: C63H100O6
• Molecular Weight: 953.49 g/mol
• Exact Mass: 952.75
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-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)CCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC
• InChI: InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,23,25-29,31-34,36-37,60H,4-6,8,11,13-15,22,24,30,35,38-59H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,26-23-,28-25-,31-29-,34-32-,36-33-,37-27-
• InChIKey: RLQKFQLZMNWJDZ-IUIZMOSUSA-N
• XLogP: 18.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.49
LogP ≤ 5	18.65
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)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138253550) is [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-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)CCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is RLQKFQLZMNWJDZ-IUIZMOSUSA-N. The full InChI is InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,23,25-29,31-34,36-37,60H,4-6,8,11,13-15,22,24,30,35,38-59H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,26-23-,28-25-,31-29-,34-32-,36-33-,37-27-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 953.49 g/mol, XLogP of 18.65, 48 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)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138253550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).