[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate

C76H136O6 — CID 165261237

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate (PubChem CID 165261237) has the molecular formula C76H136O6 and a molecular weight of 1145.92 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate
• PubChem CID: 165261237
• Molecular Formula: C76H136O6
• Molecular Weight: 1145.92 g/mol
• Exact Mass: 1145.03
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H136O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-28-26-23-20-17-14-11-8-5-2/h8,11-12,15,17,20-21,24,26,28,49,52,73H,4-7,9-10,13-14,16,18-19,22-23,25,27,29-48,50-51,53-72H2,1-3H3/b11-8-,15-12-,20-17-,24-21-,28-26-,52-49-
• InChIKey: NIGPYEPRJYARRE-KFUKKIHLSA-N
• XLogP: 24.84
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.92
LogP ≤ 5	24.84
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 [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate (CID 165261237) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate?

The InChIKey is NIGPYEPRJYARRE-KFUKKIHLSA-N. The full InChI is InChI=1S/C76H136O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-28-26-23-20-17-14-11-8-5-2/h8,11-12,15,17,20-21,24,26,28,49,52,73H,4-7,9-10,13-14,16,18-19,22-23,25,27,29-48,50-51,53-72H2,1-3H3/b11-8-,15-12-,20-17-,24-21-,28-26-,52-49-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate has a molecular weight of 1145.92 g/mol, XLogP of 24.84, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] heptatriacontanoate is sourced from PubChem (CID 165261237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).