2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate

C63H92O6 — CID 165325098

About 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate

2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate (PubChem CID 165325098) has the molecular formula C63H92O6 and a molecular weight of 945.42 g/mol. Its IUPAC name is 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
• PubChem CID: 165325098
• Molecular Formula: C63H92O6
• Molecular Weight: 945.42 g/mol
• Exact Mass: 944.69
• IUPAC Name: 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C63H92O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-31,33-36,40,42-43,45,49,51-52,54,60H,4-6,13-15,22-24,29,32,37-39,41,44,46-48,50,53,55-59H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,34-26-,35-27-,36-33-,43-40-,45-42-,52-49-,54-51-
• InChIKey: XVPFNCLECJPYPX-LIIPJKHSSA-N
• XLogP: 17.75
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.42
LogP ≤ 5	17.75
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 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The IUPAC name of 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate (CID 165325098) is 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate.

What is the SMILES notation for 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The canonical SMILES for 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

The InChIKey is XVPFNCLECJPYPX-LIIPJKHSSA-N. The full InChI is InChI=1S/C63H92O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-28,30-31,33-36,40,42-43,45,49,51-52,54,60H,4-6,13-15,22-24,29,32,37-39,41,44,46-48,50,53,55-59H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,34-26-,35-27-,36-33-,43-40-,45-42-,52-49-,54-51-.

What are the key properties of 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate?

2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate has a molecular weight of 945.42 g/mol, XLogP of 17.75, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate is sourced from PubChem (CID 165325098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).