[2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

C54H88O6 — CID 138173039

About [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate

[2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (PubChem CID 138173039) has the molecular formula C54H88O6 and a molecular weight of 833.29 g/mol. Its IUPAC name is [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

Molecular Properties

• Compound Name: [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• PubChem CID: 138173039
• Molecular Formula: C54H88O6
• Molecular Weight: 833.29 g/mol
• Exact Mass: 832.66
• IUPAC Name: [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C54H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-32-23-20-17-14-11-8-5-2/h7-8,10-11,15-21,24-25,31-32,36,51H,4-6,9,12-14,22-23,26-30,33-35,37-50H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,25-24-,31-21-,36-32-
• InChIKey: HVSCHORFNVVPDR-KRRFTBAXSA-N
• XLogP: 15.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.29
LogP ≤ 5	15.81
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-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The IUPAC name of [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate (CID 138173039) is [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate.

What is the SMILES notation for [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The canonical SMILES for [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

The InChIKey is HVSCHORFNVVPDR-KRRFTBAXSA-N. The full InChI is InChI=1S/C54H88O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-32-23-20-17-14-11-8-5-2/h7-8,10-11,15-21,24-25,31-32,36,51H,4-6,9,12-14,22-23,26-30,33-35,37-50H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,25-24-,31-21-,36-32-.

What are the key properties of [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate?

[2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate has a molecular weight of 833.29 g/mol, XLogP of 15.81, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (13Z,16Z,19Z)-docosa-13,16,19-trienoate is sourced from PubChem (CID 138173039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).