[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate

C77H132O6 — CID 165260675

About [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate (PubChem CID 165260675) has the molecular formula C77H132O6 and a molecular weight of 1153.90 g/mol. Its IUPAC name is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate.

Molecular Properties

• Compound Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
• PubChem CID: 165260675
• Molecular Formula: C77H132O6
• Molecular Weight: 1153.90 g/mol
• Exact Mass: 1153.00
• IUPAC Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C77H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-22,25-27,29-30,32,48,54,57,63,66,74H,4-8,10-11,13-16,19,23-24,28,31,33-47,49-53,55-56,58-62,64-65,67-73H2,1-3H3/b12-9-,20-17-,21-18-,25-22-,29-26-,32-30-,48-27-,57-54-,66-63-
• InChIKey: NFYYJUSDYDJDOQ-QCOOKPDESA-N
• XLogP: 24.56
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.90
LogP ≤ 5	24.56
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-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

The IUPAC name of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate (CID 165260675) is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate.

What is the SMILES notation for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

The canonical SMILES for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

The InChIKey is NFYYJUSDYDJDOQ-QCOOKPDESA-N. The full InChI is InChI=1S/C77H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-22,25-27,29-30,32,48,54,57,63,66,74H,4-8,10-11,13-16,19,23-24,28,31,33-47,49-53,55-56,58-62,64-65,67-73H2,1-3H3/b12-9-,20-17-,21-18-,25-22-,29-26-,32-30-,48-27-,57-54-,66-63-.

What are the key properties of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate has a molecular weight of 1153.90 g/mol, XLogP of 24.56, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate is sourced from PubChem (CID 165260675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).