2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate

C47H78O6 — CID 138231350

About 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate

2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate (PubChem CID 138231350) has the molecular formula C47H78O6 and a molecular weight of 739.14 g/mol. Its IUPAC name is 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate.

Molecular Properties

• Compound Name: 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate
• PubChem CID: 138231350
• Molecular Formula: C47H78O6
• Molecular Weight: 739.14 g/mol
• Exact Mass: 738.58
• IUPAC Name: 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C47H78O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-17-14-11-8-5-2/h8-9,11-12,17-18,27-28,33,35-36,38,44H,4-7,10,13-16,19-26,29-32,34,37,39-43H2,1-3H3/b11-8-,12-9-,27-17-,28-18-,36-33-,38-35-
• InChIKey: OUXZESHBRNVUPO-WUGHTWILSA-N
• XLogP: 13.52
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.14
LogP ≤ 5	13.52
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)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate?

The IUPAC name of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate (CID 138231350) is 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate.

What is the SMILES notation for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate?

The canonical SMILES for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate?

The InChIKey is OUXZESHBRNVUPO-WUGHTWILSA-N. The full InChI is InChI=1S/C47H78O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-17-14-11-8-5-2/h8-9,11-12,17-18,27-28,33,35-36,38,44H,4-7,10,13-16,19-26,29-32,34,37,39-43H2,1-3H3/b11-8-,12-9-,27-17-,28-18-,36-33-,38-35-.

What are the key properties of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate?

2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate has a molecular weight of 739.14 g/mol, XLogP of 13.52, 37 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)-dodeca-3,6,9-trienoyl]oxy]propyl icosanoate is sourced from PubChem (CID 138231350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).