[2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

C57H100O6 — CID 138177404

About [2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

[2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138177404) has the molecular formula C57H100O6 and a molecular weight of 881.42 g/mol. Its IUPAC name is [2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138177404
• Molecular Formula: C57H100O6
• Molecular Weight: 881.42 g/mol
• Exact Mass: 880.75
• IUPAC Name: [2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,18,20-21,23,27-29,31,54H,4-8,10-11,13-17,19,22,24-26,30,32-53H2,1-3H3/b12-9-,21-18-,23-20-,28-27-,31-29-
• InChIKey: IJFMDOKMTBGDDH-AHJYCXFDSA-N
• XLogP: 17.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.42
LogP ≤ 5	17.65
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-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of [2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (CID 138177404) is [2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for [2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for [2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is CC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is IJFMDOKMTBGDDH-AHJYCXFDSA-N. The full InChI is InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,18,20-21,23,27-29,31,54H,4-8,10-11,13-17,19,22,24-26,30,32-53H2,1-3H3/b12-9-,21-18-,23-20-,28-27-,31-29-.

What are the key properties of [2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

[2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate has a molecular weight of 881.42 g/mol, XLogP of 17.65, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-octadec-11-enoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138177404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).