1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C59H96O6 — CID 131763664

About 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 131763664) has the molecular formula C59H96O6 and a molecular weight of 901.41 g/mol. Its IUPAC name is 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 131763664
• Molecular Formula: C59H96O6
• Molecular Weight: 901.41 g/mol
• Exact Mass: 900.72
• IUPAC Name: 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C59H96O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h17-18,20-21,25-28,30-32,35-37,39-41,44,56H,4-16,19,22-24,29,33-34,38,42-43,45-55H2,1-3H3/b20-17-,21-18-,28-25-,30-26-,31-27-,35-32-,39-36-,40-37-,44-41-
• InChIKey: RIMOQAPPBXQQSU-SRTOXPGRSA-N
• XLogP: 17.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.41
LogP ≤ 5	17.53
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 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 131763664) is 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is RIMOQAPPBXQQSU-SRTOXPGRSA-N. The full InChI is InChI=1S/C59H96O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h17-18,20-21,25-28,30-32,35-37,39-41,44,56H,4-16,19,22-24,29,33-34,38,42-43,45-55H2,1-3H3/b20-17-,21-18-,28-25-,30-26-,31-27-,35-32-,39-36-,40-37-,44-41-.

What are the key properties of 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 901.41 g/mol, XLogP of 17.53, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 131763664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).