2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C49H74O6 — CID 138237511

About 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138237511) has the molecular formula C49H74O6 and a molecular weight of 759.12 g/mol. Its IUPAC name is 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138237511
• Molecular Formula: C49H74O6
• Molecular Weight: 759.12 g/mol
• Exact Mass: 758.55
• IUPAC Name: 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)OC(=O)C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C49H74O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-30-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-17-14-11-8-5-2/h7-12,16-19,21-22,24-25,29-30,35,37-38,40,46H,4-6,13-15,20,23,26-28,31-34,36,39,41-45H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,22-21-,25-24-,29-17-,30-18-,38-35-,40-37-
• InChIKey: PNXLMWSUBRTVMS-TXFDTERRSA-N
• XLogP: 13.41
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.12
LogP ≤ 5	13.41
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 (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138237511) is 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\CC)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 (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is PNXLMWSUBRTVMS-TXFDTERRSA-N. The full InChI is InChI=1S/C49H74O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-30-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-17-14-11-8-5-2/h7-12,16-19,21-22,24-25,29-30,35,37-38,40,46H,4-6,13-15,20,23,26-28,31-34,36,39,41-45H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,22-21-,25-24-,29-17-,30-18-,38-35-,40-37-.

What are the key properties of 2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

2,3-bis[[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy]propyl (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 759.12 g/mol, XLogP of 13.41, 35 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 (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138237511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).