[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate

C76H144O6 — CID 165282183

About [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate

[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate (PubChem CID 165282183) has the molecular formula C76H144O6 and a molecular weight of 1153.98 g/mol. Its IUPAC name is [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate
• PubChem CID: 165282183
• Molecular Formula: C76H144O6
• Molecular Weight: 1153.98 g/mol
• Exact Mass: 1153.10
• IUPAC Name: [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H144O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-40-41-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-44-42-39-35-33-31-29-26-23-20-17-14-11-8-5-2/h23,26,31,33,73H,4-22,24-25,27-30,32,34-72H2,1-3H3/b26-23-,33-31-
• InChIKey: QNMOLLPOPKBVNL-XDTOPNGGSA-N
• XLogP: 25.73
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 70
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.98
LogP ≤ 5	25.73
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-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate?

The IUPAC name of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate (CID 165282183) is [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate.

What is the SMILES notation for [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate?

The canonical SMILES for [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate?

The InChIKey is QNMOLLPOPKBVNL-XDTOPNGGSA-N. The full InChI is InChI=1S/C76H144O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-40-41-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-44-42-39-35-33-31-29-26-23-20-17-14-11-8-5-2/h23,26,31,33,73H,4-22,24-25,27-30,32,34-72H2,1-3H3/b26-23-,33-31-.

What are the key properties of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate?

[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate has a molecular weight of 1153.98 g/mol, XLogP of 25.73, 70 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-octadecanoyloxypropyl] nonacosanoate is sourced from PubChem (CID 165282183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).