[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C63H108O5 — CID 164504748

About [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 164504748) has the molecular formula C63H108O5 and a molecular weight of 945.55 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 164504748
• Molecular Formula: C63H108O5
• Molecular Weight: 945.55 g/mol
• Exact Mass: 944.82
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H108O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-58-66-59-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,31-32,37,40,46,49,61H,4-6,8-9,11-15,18,21-24,27,30,33-36,38-39,41-45,47-48,50-60H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,32-31-,40-37-,49-46-
• InChIKey: ZOPZXAPXAKENRO-JFSZKWAMSA-N
• XLogP: 19.79
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 52
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.55
LogP ≤ 5	19.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 164504748) is [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is ZOPZXAPXAKENRO-JFSZKWAMSA-N. The full InChI is InChI=1S/C63H108O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-58-66-59-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,31-32,37,40,46,49,61H,4-6,8-9,11-15,18,21-24,27,30,33-36,38-39,41-45,47-48,50-60H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,32-31-,40-37-,49-46-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 945.55 g/mol, XLogP of 19.79, 52 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-octadecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 164504748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).