2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl octadecanoate

C57H90O6 — CID 165304763

About 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl octadecanoate

2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl octadecanoate (PubChem CID 165304763) has the molecular formula C57H90O6 and a molecular weight of 871.34 g/mol. Its IUPAC name is 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl octadecanoate.

Molecular Properties

• Compound Name: 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl octadecanoate
• PubChem CID: 165304763
• Molecular Formula: C57H90O6
• Molecular Weight: 871.34 g/mol
• Exact Mass: 870.67
• IUPAC Name: 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl octadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,34,36-37,39,43,45-46,48,54H,4-6,8,11,13-15,17,20,22-24,26,29,31-33,35,38,40-42,44,47,49-53H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-,46-43-,48-45-
• InChIKey: USFKPCNKGGGBRD-VETILFJWSA-N
• XLogP: 16.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.34
LogP ≤ 5	16.53
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 octadecanoate?

The IUPAC name of 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl octadecanoate (CID 165304763) is 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl octadecanoate.

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

The canonical SMILES for 2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl octadecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)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 octadecanoate?

The InChIKey is USFKPCNKGGGBRD-VETILFJWSA-N. The full InChI is InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,34,36-37,39,43,45-46,48,54H,4-6,8,11,13-15,17,20,22-24,26,29,31-33,35,38,40-42,44,47,49-53H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-,46-43-,48-45-.

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

2,3-bis[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy]propyl octadecanoate has a molecular weight of 871.34 g/mol, XLogP of 16.53, 43 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 octadecanoate is sourced from PubChem (CID 165304763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).