[1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate

C56H86O6 — CID 138267466

About [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate

[1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate (PubChem CID 138267466) has the molecular formula C56H86O6 and a molecular weight of 855.30 g/mol. Its IUPAC name is [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate.

Molecular Properties

• Compound Name: [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate
• PubChem CID: 138267466
• Molecular Formula: C56H86O6
• Molecular Weight: 855.30 g/mol
• Exact Mass: 854.64
• IUPAC Name: [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C=C/C=C\CC
• InChI: InChI=1S/C56H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-14,16-23,25,27-28,30-31,34,53H,4-6,15,24,26,29,32-33,35-52H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,17-14-,21-18-,22-19-,23-20-,28-25-,30-27-,34-31-
• InChIKey: TVXIYVQMGDJRIQ-NXVVGZRZSA-N
• XLogP: 15.91
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.30
LogP ≤ 5	15.91
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 [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

The IUPAC name of [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate (CID 138267466) is [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate.

What is the SMILES notation for [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

The canonical SMILES for [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C=C/C=C\CC.

What is the InChIKey of [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

The InChIKey is TVXIYVQMGDJRIQ-NXVVGZRZSA-N. The full InChI is InChI=1S/C56H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-14,16-23,25,27-28,30-31,34,53H,4-6,15,24,26,29,32-33,35-52H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,17-14-,21-18-,22-19-,23-20-,28-25-,30-27-,34-31-.

What are the key properties of [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

[1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate has a molecular weight of 855.30 g/mol, XLogP of 15.91, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropan-2-yl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate is sourced from PubChem (CID 138267466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).