2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C59H98O6 — CID 138260116

About 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 138260116) has the molecular formula C59H98O6 and a molecular weight of 903.43 g/mol. Its IUPAC name is 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 138260116
• Molecular Formula: C59H98O6
• Molecular Weight: 903.43 g/mol
• Exact Mass: 902.74
• IUPAC Name: 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-21,23-28,32,34,40,43,56H,4-15,22,29-31,33,35-39,41-42,44-55H2,1-3H3/b19-16-,20-17-,21-18-,26-23-,27-24-,28-25-,34-32-,43-40-
• InChIKey: SFRYBXSVNJEWEH-OTSYZDSKSA-N
• XLogP: 17.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.43
LogP ≤ 5	17.76
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 138260116) is 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C=C/CCCCCCCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is SFRYBXSVNJEWEH-OTSYZDSKSA-N. The full InChI is InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-21,23-28,32,34,40,43,56H,4-15,22,29-31,33,35-39,41-42,44-55H2,1-3H3/b19-16-,20-17-,21-18-,26-23-,27-24-,28-25-,34-32-,43-40-.

What are the key properties of 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 903.43 g/mol, XLogP of 17.76, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(10Z,12Z)-octadeca-10,12-dienoyl]oxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 138260116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).