2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C57H88O6 — CID 165237512

About 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 165237512) has the molecular formula C57H88O6 and a molecular weight of 869.32 g/mol. Its IUPAC name is 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 165237512
• Molecular Formula: C57H88O6
• Molecular Weight: 869.32 g/mol
• Exact Mass: 868.66
• IUPAC Name: 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C57H88O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28-29,31-36,54H,4-6,13-15,22-24,27,30,37-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,29-28-,34-31-,35-33-,36-32-
• InChIKey: JRUJNNNCAJRTJJ-QHFGTBFCSA-N
• XLogP: 16.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.32
LogP ≤ 5	16.31
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[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 165237512) is 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is JRUJNNNCAJRTJJ-QHFGTBFCSA-N. The full InChI is InChI=1S/C57H88O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28-29,31-36,54H,4-6,13-15,22-24,27,30,37-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,29-28-,34-31-,35-33-,36-32-.

What are the key properties of 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 869.32 g/mol, XLogP of 16.31, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 165237512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).