[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate

C72H132O6 — CID 165310160

About [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate

[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate (PubChem CID 165310160) has the molecular formula C72H132O6 and a molecular weight of 1093.84 g/mol. Its IUPAC name is [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate
• PubChem CID: 165310160
• Molecular Formula: C72H132O6
• Molecular Weight: 1093.84 g/mol
• Exact Mass: 1093.00
• IUPAC Name: [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C72H132O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-43-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h12,15,21,23-24,26,30,32,69H,4-11,13-14,16-20,22,25,27-29,31,33-68H2,1-3H3/b15-12-,24-21-,26-23-,32-30-
• InChIKey: VNPMYAVUBLJJCK-KPXRWBTGSA-N
• XLogP: 23.72
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.84
LogP ≤ 5	23.72
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate?

The IUPAC name of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate (CID 165310160) is [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate.

What is the SMILES notation for [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate?

The canonical SMILES for [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate?

The InChIKey is VNPMYAVUBLJJCK-KPXRWBTGSA-N. The full InChI is InChI=1S/C72H132O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-43-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h12,15,21,23-24,26,30,32,69H,4-11,13-14,16-20,22,25,27-29,31,33-68H2,1-3H3/b15-12-,24-21-,26-23-,32-30-.

What are the key properties of [2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate?

[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate has a molecular weight of 1093.84 g/mol, XLogP of 23.72, 64 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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptacosanoate is sourced from PubChem (CID 165310160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).