[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

C57H88O6 — CID 138274644

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138274644) has the molecular formula C57H88O6 and a molecular weight of 869.33 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138274644
• Molecular Formula: C57H88O6
• Molecular Weight: 869.33 g/mol
• Exact Mass: 868.66
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C57H88O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h8-9,11-12,14,16-24,26,29,32,34,36-37,43,46,54H,4-7,10,13,15,25,27-28,30-31,33,35,38-42,44-45,47-53H2,1-3H3/b11-8-,12-9-,17-14-,19-16-,22-20-,23-21-,26-24-,32-29+,36-34-,37-18-,46-43-
• InChIKey: USGGPPDMBIJJBR-IUZYTSGASA-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	869.33
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (CID 138274644) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is USGGPPDMBIJJBR-IUZYTSGASA-N. The full InChI is InChI=1S/C57H88O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h8-9,11-12,14,16-24,26,29,32,34,36-37,43,46,54H,4-7,10,13,15,25,27-28,30-31,33,35,38-42,44-45,47-53H2,1-3H3/b11-8-,12-9-,17-14-,19-16-,22-20-,23-21-,26-24-,32-29+,36-34-,37-18-,46-43-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 869.33 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 [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138274644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).