2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate

C55H90O6 — CID 138288981

About 2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate

2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate (PubChem CID 138288981) has the molecular formula C55H90O6 and a molecular weight of 847.32 g/mol. Its IUPAC name is 2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: 2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate
• PubChem CID: 138288981
• Molecular Formula: C55H90O6
• Molecular Weight: 847.32 g/mol
• Exact Mass: 846.67
• IUPAC Name: 2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\CC
• InChI: InChI=1S/C55H90O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-13,16-22,25,28,52H,4-6,14-15,23-24,26-27,29-51H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,20-17-,21-18-,22-19-,28-25-
• InChIKey: WKYFGSDJYGWONB-KSAUVKCESA-N
• XLogP: 16.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.32
LogP ≤ 5	16.20
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[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The IUPAC name of 2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate (CID 138288981) is 2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate.

What is the SMILES notation for 2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The canonical SMILES for 2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\CC.

What is the InChIKey of 2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

The InChIKey is WKYFGSDJYGWONB-KSAUVKCESA-N. The full InChI is InChI=1S/C55H90O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-13,16-22,25,28,52H,4-6,14-15,23-24,26-27,29-51H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,20-17-,21-18-,22-19-,28-25-.

What are the key properties of 2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate?

2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate has a molecular weight of 847.32 g/mol, XLogP of 16.20, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy]propyl (9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoate is sourced from PubChem (CID 138288981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).