[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate

C68H112O6 — CID 138225566

About [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate

[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate (PubChem CID 138225566) has the molecular formula C68H112O6 and a molecular weight of 1025.64 g/mol. Its IUPAC name is [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate
• PubChem CID: 138225566
• Molecular Formula: C68H112O6
• Molecular Weight: 1025.64 g/mol
• Exact Mass: 1024.85
• IUPAC Name: [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C68H112O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27-28,30,32-37,39,43,46,52,55,65H,4-6,8-9,11-15,17-18,20-23,26,29,31,38,40-42,44-45,47-51,53-54,56-64H2,1-3H3/b10-7-,19-16-,27-24-,28-25-,33-30-,35-32-,37-34-,39-36-,46-43-,55-52-
• InChIKey: OCWWUJNPKDGZGK-CQPRHYGWSA-N
• XLogP: 20.82
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.64
LogP ≤ 5	20.82
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 [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The IUPAC name of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate (CID 138225566) is [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate.

What is the SMILES notation for [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The canonical SMILES for [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

The InChIKey is OCWWUJNPKDGZGK-CQPRHYGWSA-N. The full InChI is InChI=1S/C68H112O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27-28,30,32-37,39,43,46,52,55,65H,4-6,8-9,11-15,17-18,20-23,26,29,31,38,40-42,44-45,47-51,53-54,56-64H2,1-3H3/b10-7-,19-16-,27-24-,28-25-,33-30-,35-32-,37-34-,39-36-,46-43-,55-52-.

What are the key properties of [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate?

[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate has a molecular weight of 1025.64 g/mol, XLogP of 20.82, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate is sourced from PubChem (CID 138225566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).