[2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate

C73H128O6 — CID 165250778

About [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate

[2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate (PubChem CID 165250778) has the molecular formula C73H128O6 and a molecular weight of 1101.82 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate.

Molecular Properties

• Compound Name: [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
• PubChem CID: 165250778
• Molecular Formula: C73H128O6
• Molecular Weight: 1101.82 g/mol
• Exact Mass: 1100.97
• IUPAC Name: [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H128O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,32-33,35-36,44,70H,4-6,8-9,11-15,17,20,22-24,26,29-31,34,37-43,45-69H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,33-32-,36-35-,44-27-
• InChIKey: LSNKEOCDRFBLBH-BCVWUHEESA-N
• XLogP: 23.44
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.82
LogP ≤ 5	23.44
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 [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The IUPAC name of [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate (CID 165250778) is [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate.

What is the SMILES notation for [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The canonical SMILES for [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

The InChIKey is LSNKEOCDRFBLBH-BCVWUHEESA-N. The full InChI is InChI=1S/C73H128O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,32-33,35-36,44,70H,4-6,8-9,11-15,17,20,22-24,26,29-31,34,37-43,45-69H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,33-32-,36-35-,44-27-.

What are the key properties of [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate?

[2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate has a molecular weight of 1101.82 g/mol, XLogP of 23.44, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-docosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoate is sourced from PubChem (CID 165250778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).