2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C53H80O6 — CID 165232203

About 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 165232203) has the molecular formula C53H80O6 and a molecular weight of 813.22 g/mol. Its IUPAC name is 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 165232203
• Molecular Formula: C53H80O6
• Molecular Weight: 813.22 g/mol
• Exact Mass: 812.60
• IUPAC Name: 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/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\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C53H80O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30,32,36,38-39,41,50H,4-6,13-15,22-24,29,31,33-35,37,40,42-49H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,30-27-,32-28-,39-36-,41-38-
• InChIKey: IXBDYZXTWVJETA-VUXNGTRKSA-N
• XLogP: 14.74
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.22
LogP ≤ 5	14.74
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 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 165232203) is 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/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\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is IXBDYZXTWVJETA-VUXNGTRKSA-N. The full InChI is InChI=1S/C53H80O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30,32,36,38-39,41,50H,4-6,13-15,22-24,29,31,33-35,37,40,42-49H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,30-27-,32-28-,39-36-,41-38-.

What are the key properties of 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 813.22 g/mol, XLogP of 14.74, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 165232203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).