[(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C57H94O6 — CID 131759431

About [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 131759431) has the molecular formula C57H94O6 and a molecular weight of 875.37 g/mol. Its IUPAC name is [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 131759431
• Molecular Formula: C57H94O6
• Molecular Weight: 875.37 g/mol
• Exact Mass: 874.71
• IUPAC Name: [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7,10,16,19-21,23-26,28-29,33,35,41,44,54H,4-6,8-9,11-15,17-18,22,27,30-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,26-25-,29-28-,35-33-,44-41-/t54-/m0/s1
• InChIKey: JJKLAPRFAPRJOG-LTVYIXHASA-N
• XLogP: 16.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.37
LogP ≤ 5	16.98
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)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 131759431) is [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is JJKLAPRFAPRJOG-LTVYIXHASA-N. The full InChI is InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h7,10,16,19-21,23-26,28-29,33,35,41,44,54H,4-6,8-9,11-15,17-18,22,27,30-32,34,36-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,26-25-,29-28-,35-33-,44-41-/t54-/m0/s1.

What are the key properties of [(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 875.37 g/mol, XLogP of 16.98, 45 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)-hexadec-9-enoyl]oxy]propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 131759431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).