[2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate

C75H134O6 — CID 165220858

About [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate

[2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate (PubChem CID 165220858) has the molecular formula C75H134O6 and a molecular weight of 1131.89 g/mol. Its IUPAC name is [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate.

Molecular Properties

• Compound Name: [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate
• PubChem CID: 165220858
• Molecular Formula: C75H134O6
• Molecular Weight: 1131.89 g/mol
• Exact Mass: 1131.02
• IUPAC Name: [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H134O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-44-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30-31,46,52,55,61,64,72H,4-8,10-11,13-17,19-20,22-26,28-29,32-45,47-51,53-54,56-60,62-63,65-71H2,1-3H3/b12-9-,21-18-,31-30-,46-27-,55-52-,64-61-
• InChIKey: HEDPKYCIOBDJDK-RXCOUMHCSA-N
• XLogP: 24.45
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.89
LogP ≤ 5	24.45
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-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate?

The IUPAC name of [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate (CID 165220858) is [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate.

What is the SMILES notation for [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate?

The canonical SMILES for [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate?

The InChIKey is HEDPKYCIOBDJDK-RXCOUMHCSA-N. The full InChI is InChI=1S/C75H134O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-44-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30-31,46,52,55,61,64,72H,4-8,10-11,13-17,19-20,22-26,28-29,32-45,47-51,53-54,56-60,62-63,65-71H2,1-3H3/b12-9-,21-18-,31-30-,46-27-,55-52-,64-61-.

What are the key properties of [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate?

[2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate has a molecular weight of 1131.89 g/mol, XLogP of 24.45, 65 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-icosanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (Z)-tetratriacont-23-enoate is sourced from PubChem (CID 165220858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).