[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate

C70H122O6 — CID 165217672

About [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate (PubChem CID 165217672) has the molecular formula C70H122O6 and a molecular weight of 1059.74 g/mol. Its IUPAC name is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate.

Molecular Properties

• Compound Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
• PubChem CID: 165217672
• Molecular Formula: C70H122O6
• Molecular Weight: 1059.74 g/mol
• Exact Mass: 1058.92
• IUPAC Name: [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C70H122O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-26-23-20-17-14-11-8-5-2/h8,11,17,20,22,25-26,28-29,43,49,52,58,61,67H,4-7,9-10,12-16,18-19,21,23-24,27,30-42,44-48,50-51,53-57,59-60,62-66H2,1-3H3/b11-8-,20-17-,25-22-,29-28-,43-26-,52-49-,61-58-
• InChIKey: GRLWXSUYBRVQJK-BRHWTFJVSA-N
• XLogP: 22.27
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.74
LogP ≤ 5	22.27
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

The IUPAC name of [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate (CID 165217672) is [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate.

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

The canonical SMILES for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

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

The InChIKey is GRLWXSUYBRVQJK-BRHWTFJVSA-N. The full InChI is InChI=1S/C70H122O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-26-23-20-17-14-11-8-5-2/h8,11,17,20,22,25-26,28-29,43,49,52,58,61,67H,4-7,9-10,12-16,18-19,21,23-24,27,30-42,44-48,50-51,53-57,59-60,62-66H2,1-3H3/b11-8-,20-17-,25-22-,29-28-,43-26-,52-49-,61-58-.

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

[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate has a molecular weight of 1059.74 g/mol, XLogP of 22.27, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate is sourced from PubChem (CID 165217672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).