[2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

C57H96O6 — CID 138215313

About [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

[2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138215313) has the molecular formula C57H96O6 and a molecular weight of 877.39 g/mol. Its IUPAC name is [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138215313
• Molecular Formula: C57H96O6
• Molecular Weight: 877.39 g/mol
• Exact Mass: 876.72
• IUPAC Name: [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CC
• InChI: InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-22,25,34,37,54H,4-7,10,13-15,23-24,26-33,35-36,38-53H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,25-22-,37-34-
• InChIKey: MWQBLDIAIIDVKJ-BIRDLGQASA-N
• XLogP: 17.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.39
LogP ≤ 5	17.20
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-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (CID 138215313) is [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CC.

What is the InChIKey of [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is MWQBLDIAIIDVKJ-BIRDLGQASA-N. The full InChI is InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h8-9,11-12,16-22,25,34,37,54H,4-7,10,13-15,23-24,26-33,35-36,38-53H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,25-22-,37-34-.

What are the key properties of [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

[2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 877.39 g/mol, XLogP of 17.20, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138215313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).