[1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate

C68H122O6 — CID 138190275

About [1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate

[1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate (PubChem CID 138190275) has the molecular formula C68H122O6 and a molecular weight of 1035.72 g/mol. Its IUPAC name is [1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate
• PubChem CID: 138190275
• Molecular Formula: C68H122O6
• Molecular Weight: 1035.72 g/mol
• Exact Mass: 1034.92
• IUPAC Name: [1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate
• SMILES: CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H122O6/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/h18,21,24,27,30-31,33-34,36,39,65H,4-17,19-20,22-23,25-26,28-29,32,35,37-38,40-64H2,1-3H3/b21-18-,27-24-,33-30-,34-31-,39-36-
• InChIKey: JXBIHANTXACNLI-UUZWYZFRSA-N
• XLogP: 21.94
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.72
LogP ≤ 5	21.94
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-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate?

The IUPAC name of [1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate (CID 138190275) is [1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate.

What is the SMILES notation for [1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate?

The canonical SMILES for [1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate is CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate?

The InChIKey is JXBIHANTXACNLI-UUZWYZFRSA-N. The full InChI is InChI=1S/C68H122O6/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/h18,21,24,27,30-31,33-34,36,39,65H,4-17,19-20,22-23,25-26,28-29,32,35,37-38,40-64H2,1-3H3/b21-18-,27-24-,33-30-,34-31-,39-36-.

What are the key properties of [1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate?

[1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate has a molecular weight of 1035.72 g/mol, XLogP of 21.94, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-docos-11-enoyl]oxy-3-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxypropan-2-yl] docosanoate is sourced from PubChem (CID 138190275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).