[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate

C73H136O6 — CID 165243495

About [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate (PubChem CID 165243495) has the molecular formula C73H136O6 and a molecular weight of 1109.88 g/mol. Its IUPAC name is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate.

Molecular Properties

• Compound Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate
• PubChem CID: 165243495
• Molecular Formula: C73H136O6
• Molecular Weight: 1109.88 g/mol
• Exact Mass: 1109.03
• IUPAC Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-39-32-29-26-23-20-17-14-11-8-5-2/h17,20,26-27,29-30,70H,4-16,18-19,21-25,28,31-69H2,1-3H3/b20-17-,29-26-,30-27-
• InChIKey: KPNYHFHTGUIOLW-VBDLYWFTSA-N
• XLogP: 24.34
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.88
LogP ≤ 5	24.34
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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate?

The IUPAC name of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate (CID 165243495) is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate.

What is the SMILES notation for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate?

The canonical SMILES for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate?

The InChIKey is KPNYHFHTGUIOLW-VBDLYWFTSA-N. The full InChI is InChI=1S/C73H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-39-32-29-26-23-20-17-14-11-8-5-2/h17,20,26-27,29-30,70H,4-16,18-19,21-25,28,31-69H2,1-3H3/b20-17-,29-26-,30-27-.

What are the key properties of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate?

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate has a molecular weight of 1109.88 g/mol, XLogP of 24.34, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate is sourced from PubChem (CID 165243495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).