[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate

C67H124O6 — CID 165336879

About [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate

[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 165336879) has the molecular formula C67H124O6 and a molecular weight of 1025.72 g/mol. Its IUPAC name is [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 165336879
• Molecular Formula: C67H124O6
• Molecular Weight: 1025.72 g/mol
• Exact Mass: 1024.94
• IUPAC Name: [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h22,25,27,30-32,64H,4-21,23-24,26,28-29,33-63H2,1-3H3/b25-22-,30-27-,32-31-
• InChIKey: ZQKWKLYULMEWSS-MXVVOGOVSA-N
• XLogP: 22.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.72
LogP ≤ 5	22.00
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 [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 165336879) is [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is ZQKWKLYULMEWSS-MXVVOGOVSA-N. The full InChI is InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h22,25,27,30-32,64H,4-21,23-24,26,28-29,33-63H2,1-3H3/b25-22-,30-27-,32-31-.

What are the key properties of [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 1025.72 g/mol, XLogP of 22.00, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 165336879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).