[2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

C74H132O6 — CID 165274363

About [2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

[2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (PubChem CID 165274363) has the molecular formula C74H132O6 and a molecular weight of 1117.86 g/mol. Its IUPAC name is [2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: [2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• PubChem CID: 165274363
• Molecular Formula: C74H132O6
• Molecular Weight: 1117.86 g/mol
• Exact Mass: 1117.00
• IUPAC Name: [2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H132O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-40-42-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-45-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,29,31,35,37,48,51,71H,4-8,10-11,13-17,19-20,23-24,26-28,30,32-34,36,38-47,49-50,52-70H2,1-3H3/b12-9-,21-18-,25-22-,31-29-,37-35-,51-48-
• InChIKey: PIRQGODAUAVNOH-PODKSKFSSA-N
• XLogP: 24.06
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.86
LogP ≤ 5	24.06
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-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The IUPAC name of [2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (CID 165274363) is [2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

What is the SMILES notation for [2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The canonical SMILES for [2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The InChIKey is PIRQGODAUAVNOH-PODKSKFSSA-N. The full InChI is InChI=1S/C74H132O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-40-42-44-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-45-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,29,31,35,37,48,51,71H,4-8,10-11,13-17,19-20,23-24,26-28,30,32-34,36,38-47,49-50,52-70H2,1-3H3/b12-9-,21-18-,25-22-,31-29-,37-35-,51-48-.

What are the key properties of [2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

[2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate has a molecular weight of 1117.86 g/mol, XLogP of 24.06, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptacosanoyloxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is sourced from PubChem (CID 165274363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).