[(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C59H100O6 — CID 131759937

About [(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 131759937) has the molecular formula C59H100O6 and a molecular weight of 905.44 g/mol. Its IUPAC name is [(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 131759937
• Molecular Formula: C59H100O6
• Molecular Weight: 905.44 g/mol
• Exact Mass: 904.75
• IUPAC Name: [(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (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)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,29-30,35,37,43,46,56H,4-6,8-9,11-15,17-18,21-22,24,26,28,31-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,23-20-,27-25-,30-29-,37-35-,46-43-/t56-/m0/s1
• InChIKey: JCCQFRKNEDOALF-ZFORYSGISA-N
• XLogP: 17.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.44
LogP ≤ 5	17.98
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-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 131759937) is [(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (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)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is JCCQFRKNEDOALF-ZFORYSGISA-N. The full InChI is InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,29-30,35,37,43,46,56H,4-6,8-9,11-15,17-18,21-22,24,26,28,31-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,23-20-,27-25-,30-29-,37-35-,46-43-/t56-/m0/s1.

What are the key properties of [(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 905.44 g/mol, XLogP of 17.98, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 131759937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).