[2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C57H96O6 — CID 138298137

About [2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138298137) has the molecular formula C57H96O6 and a molecular weight of 877.39 g/mol. Its IUPAC name is [2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138298137
• Molecular Formula: C57H96O6
• Molecular Weight: 877.39 g/mol
• Exact Mass: 876.72
• IUPAC Name: [2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9-10,12-13,16,18-19,21-22,25,27-29,31,54H,4-8,11,14-15,17,20,23-24,26,30,32-53H2,1-3H3/b12-9-,13-10-,19-16-,21-18-,25-22-,28-27-,31-29-
• InChIKey: XNKBRQKYAAZINR-IOAYHDIBSA-N
• XLogP: 17.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.39
LogP ≤ 5	17.20
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-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138298137) is [2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is XNKBRQKYAAZINR-IOAYHDIBSA-N. The full InChI is InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9-10,12-13,16,18-19,21-22,25,27-29,31,54H,4-8,11,14-15,17,20,23-24,26,30,32-53H2,1-3H3/b12-9-,13-10-,19-16-,21-18-,25-22-,28-27-,31-29-.

What are the key properties of [2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 877.39 g/mol, XLogP of 17.20, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-octadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138298137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).