[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate

C76H140O6 — CID 165190641

About [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate

[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate (PubChem CID 165190641) has the molecular formula C76H140O6 and a molecular weight of 1149.95 g/mol. Its IUPAC name is [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate
• PubChem CID: 165190641
• Molecular Formula: C76H140O6
• Molecular Weight: 1149.95 g/mol
• Exact Mass: 1149.06
• IUPAC Name: [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H140O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-44-33-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h21-22,24-25,30-31,33-34,73H,4-20,23,26-29,32,35-72H2,1-3H3/b24-21-,25-22-,33-30-,34-31-
• InChIKey: BNIWFNRJGXYGAK-LYOGNXSKSA-N
• XLogP: 25.28
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.95
LogP ≤ 5	25.28
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 [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate?

The IUPAC name of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate (CID 165190641) is [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate.

What is the SMILES notation for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate?

The canonical SMILES for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate?

The InChIKey is BNIWFNRJGXYGAK-LYOGNXSKSA-N. The full InChI is InChI=1S/C76H140O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-44-33-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h21-22,24-25,30-31,33-34,73H,4-20,23,26-29,32,35-72H2,1-3H3/b24-21-,25-22-,33-30-,34-31-.

What are the key properties of [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate?

[1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate has a molecular weight of 1149.95 g/mol, XLogP of 25.28, 68 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 165190641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).