[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C57H88O6 — CID 134762478

About [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134762478) has the molecular formula C57H88O6 and a molecular weight of 869.33 g/mol. Its IUPAC name is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134762478
• Molecular Formula: C57H88O6
• Molecular Weight: 869.33 g/mol
• Exact Mass: 868.66
• IUPAC Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COC(=O)CCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C57H88O6/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/h7,9-10,12,15-16,18-19,21,24-26,28-29,31-36,41,44,54H,4-6,8,11,13-14,17,20,22-23,27,30,37-40,42-43,45-53H2,1-3H3/b10-7+,12-9+,18-15+,19-16+,24-21+,26-25+,29-28+,34-31+,35-33+,36-32+,44-41+
• InChIKey: QWBOZNFUSUJXCU-ONYHMEHXSA-N
• XLogP: 16.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.33
LogP ≤ 5	16.31
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134762478) is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COC(=O)CCCCC/C=C/CCCCCCCC.

What is the InChIKey of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is QWBOZNFUSUJXCU-ONYHMEHXSA-N. The full InChI is InChI=1S/C57H88O6/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/h7,9-10,12,15-16,18-19,21,24-26,28-29,31-36,41,44,54H,4-6,8,11,13-14,17,20,22-23,27,30,37-40,42-43,45-53H2,1-3H3/b10-7+,12-9+,18-15+,19-16+,24-21+,26-25+,29-28+,34-31+,35-33+,36-32+,44-41+.

What are the key properties of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 869.33 g/mol, XLogP of 16.31, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(E)-hexadec-7-enoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134762478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).