[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C53H92O6 — CID 138122503

About [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138122503) has the molecular formula C53H92O6 and a molecular weight of 825.31 g/mol. Its IUPAC name is [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138122503
• Molecular Formula: C53H92O6
• Molecular Weight: 825.31 g/mol
• Exact Mass: 824.69
• IUPAC Name: [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h8,11,17,20,22,24-28,50H,4-7,9-10,12-16,18-19,21,23,29-49H2,1-3H3/b11-8-,20-17-,24-22-,26-25-,28-27-
• InChIKey: AUXFYBMKZDAIPM-JBBBHHMUSA-N
• XLogP: 16.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.31
LogP ≤ 5	16.09
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-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138122503) is [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is AUXFYBMKZDAIPM-JBBBHHMUSA-N. The full InChI is InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h8,11,17,20,22,24-28,50H,4-7,9-10,12-16,18-19,21,23,29-49H2,1-3H3/b11-8-,20-17-,24-22-,26-25-,28-27-.

What are the key properties of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 825.31 g/mol, XLogP of 16.09, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-tetradecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138122503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).