[(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C65H112O6 — CID 131761264

About [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

[(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 131761264) has the molecular formula C65H112O6 and a molecular weight of 989.60 g/mol. Its IUPAC name is [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 131761264
• Molecular Formula: C65H112O6
• Molecular Weight: 989.60 g/mol
• Exact Mass: 988.85
• IUPAC Name: [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,32,35,40,43,49,52,62H,4-15,17-18,20-24,31,33-34,36-39,41-42,44-48,50-51,53-61H2,1-3H3/b19-16-,28-25-,29-26-,30-27-,35-32-,43-40-,52-49-/t62-/m0/s1
• InChIKey: GZOVAFHXLWWQSO-QALKHVAQSA-N
• XLogP: 20.32
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.60
LogP ≤ 5	20.32
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 [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 131761264) is [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is GZOVAFHXLWWQSO-QALKHVAQSA-N. The full InChI is InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,32,35,40,43,49,52,62H,4-15,17-18,20-24,31,33-34,36-39,41-42,44-48,50-51,53-61H2,1-3H3/b19-16-,28-25-,29-26-,30-27-,35-32-,43-40-,52-49-/t62-/m0/s1.

What are the key properties of [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

[(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 989.60 g/mol, XLogP of 20.32, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 131761264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).