[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate

C53H94O6 — CID 138180218

About [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138180218) has the molecular formula C53H94O6 and a molecular weight of 827.33 g/mol. Its IUPAC name is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138180218
• Molecular Formula: C53H94O6
• Molecular Weight: 827.33 g/mol
• Exact Mass: 826.71
• IUPAC Name: [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h15-16,18-19,21-23,31,50H,4-14,17,20,24-30,32-49H2,1-3H3/b18-15-,19-16-,23-22-,31-21-
• InChIKey: IRTYWXUMRRIDFF-MTHKLGAKSA-N
• XLogP: 16.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.33
LogP ≤ 5	16.31
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate (CID 138180218) is [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate is CCCC/C=C\C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is IRTYWXUMRRIDFF-MTHKLGAKSA-N. The full InChI is InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2/h15-16,18-19,21-23,31,50H,4-14,17,20,24-30,32-49H2,1-3H3/b18-15-,19-16-,23-22-,31-21-.

What are the key properties of [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

[2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 827.33 g/mol, XLogP of 16.31, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxy-3-tetradecanoyloxypropyl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138180218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).