[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate

C67H110O6 — CID 165224007

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 165224007) has the molecular formula C67H110O6 and a molecular weight of 1011.61 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 165224007
• Molecular Formula: C67H110O6
• Molecular Weight: 1011.61 g/mol
• Exact Mass: 1010.83
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C67H110O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-22,25-27,29-30,32,34,37-38,44,47,53,56,64H,4-8,10-11,13-16,19,23-24,28,31,33,35-36,39-43,45-46,48-52,54-55,57-63H2,1-3H3/b12-9-,20-17-,21-18-,25-22-,29-26-,32-30-,37-34-,38-27-,47-44-,56-53-
• InChIKey: HQLMFCWHCVSNRG-RZZLFEILSA-N
• XLogP: 20.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.61
LogP ≤ 5	20.43
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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 165224007) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is HQLMFCWHCVSNRG-RZZLFEILSA-N. The full InChI is InChI=1S/C67H110O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-22,25-27,29-30,32,34,37-38,44,47,53,56,64H,4-8,10-11,13-16,19,23-24,28,31,33,35-36,39-43,45-46,48-52,54-55,57-63H2,1-3H3/b12-9-,20-17-,21-18-,25-22-,29-26-,32-30-,37-34-,38-27-,47-44-,56-53-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 1011.61 g/mol, XLogP of 20.43, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 165224007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).