[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate

C75H134O6 — CID 165337599

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate (PubChem CID 165337599) has the molecular formula C75H134O6 and a molecular weight of 1131.89 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate
• PubChem CID: 165337599
• Molecular Formula: C75H134O6
• Molecular Weight: 1131.89 g/mol
• Exact Mass: 1131.02
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-45-41-33-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-40-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,41,45,51,54,60,63,72H,4-8,10-11,13-17,19-20,22-26,28-29,31-40,42-44,46-50,52-53,55-59,61-62,64-71H2,1-3H3/b12-9-,21-18-,30-27-,45-41-,54-51-,63-60-
• InChIKey: ZTNDWSPMQKFWKD-MAXQZIBLSA-N
• XLogP: 24.45
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.89
LogP ≤ 5	24.45
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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate (CID 165337599) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate?

The InChIKey is ZTNDWSPMQKFWKD-MAXQZIBLSA-N. The full InChI is InChI=1S/C75H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-45-41-33-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-40-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,41,45,51,54,60,63,72H,4-8,10-11,13-17,19-20,22-26,28-29,31-40,42-44,46-50,52-53,55-59,61-62,64-71H2,1-3H3/b12-9-,21-18-,30-27-,45-41-,54-51-,63-60-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate has a molecular weight of 1131.89 g/mol, XLogP of 24.45, 65 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropyl] octacosanoate is sourced from PubChem (CID 165337599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).