[3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

C64H110O6 — CID 138267335

About [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

[3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138267335) has the molecular formula C64H110O6 and a molecular weight of 975.58 g/mol. Its IUPAC name is [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138267335
• Molecular Formula: C64H110O6
• Molecular Weight: 975.58 g/mol
• Exact Mass: 974.83
• IUPAC Name: [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27-28,30-31,34,36-37,40,46,49,61H,4-8,10-11,13-17,19-20,22-26,29,32-33,35,38-39,41-45,47-48,50-60H2,1-3H3/b12-9-,21-18-,30-27-,31-28-,36-34-,40-37-,49-46-
• InChIKey: TVMRMKLVUJEEST-DPGKRGNVSA-N
• XLogP: 19.93
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.58
LogP ≤ 5	19.93
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 [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (CID 138267335) is [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is TVMRMKLVUJEEST-DPGKRGNVSA-N. The full InChI is InChI=1S/C64H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27-28,30-31,34,36-37,40,46,49,61H,4-8,10-11,13-17,19-20,22-26,29,32-33,35,38-39,41-45,47-48,50-60H2,1-3H3/b12-9-,21-18-,30-27-,31-28-,36-34-,40-37-,49-46-.

What are the key properties of [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

[3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate has a molecular weight of 975.58 g/mol, XLogP of 19.93, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138267335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).