[1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate

C74H140O6 — CID 165334258

About [1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate

[1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate (PubChem CID 165334258) has the molecular formula C74H140O6 and a molecular weight of 1125.93 g/mol. Its IUPAC name is [1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate.

Molecular Properties

• Compound Name: [1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate
• PubChem CID: 165334258
• Molecular Formula: C74H140O6
• Molecular Weight: 1125.93 g/mol
• Exact Mass: 1125.06
• IUPAC Name: [1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H140O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-47-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-48-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h22,25,29,31,71H,4-21,23-24,26-28,30,32-70H2,1-3H3/b25-22-,31-29-
• InChIKey: ZFYHCQSQOVFCTL-YNYZSHBGSA-N
• XLogP: 24.95
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.93
LogP ≤ 5	24.95
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-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate?

The IUPAC name of [1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate (CID 165334258) is [1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate.

What is the SMILES notation for [1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate?

The canonical SMILES for [1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate?

The InChIKey is ZFYHCQSQOVFCTL-YNYZSHBGSA-N. The full InChI is InChI=1S/C74H140O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-47-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-48-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h22,25,29,31,71H,4-21,23-24,26-28,30,32-70H2,1-3H3/b25-22-,31-29-.

What are the key properties of [1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate?

[1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate has a molecular weight of 1125.93 g/mol, XLogP of 24.95, 68 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octacosanoate is sourced from PubChem (CID 165334258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).