[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate

C72H126O6 — CID 165206498

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate (PubChem CID 165206498) has the molecular formula C72H126O6 and a molecular weight of 1087.79 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate
• PubChem CID: 165206498
• Molecular Formula: C72H126O6
• Molecular Weight: 1087.79 g/mol
• Exact Mass: 1086.96
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C72H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-43-40-30-28-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26,28,40,43,46,49,55,58,69H,4-8,10-11,13-16,19,22-25,27,29-39,41-42,44-45,47-48,50-54,56-57,59-68H2,1-3H3/b12-9-,20-17-,21-18-,28-26-,43-40-,49-46-,58-55-
• InChIKey: DYTUALTVDNDSCF-IQJOYADZSA-N
• XLogP: 23.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.79
LogP ≤ 5	23.05
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate (CID 165206498) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate?

The InChIKey is DYTUALTVDNDSCF-IQJOYADZSA-N. The full InChI is InChI=1S/C72H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-43-40-30-28-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26,28,40,43,46,49,55,58,69H,4-8,10-11,13-16,19,22-25,27,29-39,41-42,44-45,47-48,50-54,56-57,59-68H2,1-3H3/b12-9-,20-17-,21-18-,28-26-,43-40-,49-46-,58-55-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate has a molecular weight of 1087.79 g/mol, XLogP of 23.05, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] hentriacontanoate is sourced from PubChem (CID 165206498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).