[2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

C53H90O6 — CID 138139185

About [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

[2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (PubChem CID 138139185) has the molecular formula C53H90O6 and a molecular weight of 823.30 g/mol. Its IUPAC name is [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

Molecular Properties

• Compound Name: [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• PubChem CID: 138139185
• Molecular Formula: C53H90O6
• Molecular Weight: 823.30 g/mol
• Exact Mass: 822.67
• IUPAC Name: [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCC/C=C\CCCC
• InChI: InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23,26,28-29,31,50H,4-7,9-10,12-13,16,19,21-22,24-25,27,30,32-49H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,28-26-,31-29-
• InChIKey: CURXNOXFRSGKSK-SMZXXWNGSA-N
• XLogP: 15.86
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.30
LogP ≤ 5	15.86
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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The IUPAC name of [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (CID 138139185) is [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

What is the SMILES notation for [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The canonical SMILES for [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCC/C=C\CCCC.

What is the InChIKey of [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The InChIKey is CURXNOXFRSGKSK-SMZXXWNGSA-N. The full InChI is InChI=1S/C53H90O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23,26,28-29,31,50H,4-7,9-10,12-13,16,19,21-22,24-25,27,30,32-49H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,28-26-,31-29-.

What are the key properties of [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

[2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate has a molecular weight of 823.30 g/mol, XLogP of 15.86, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is sourced from PubChem (CID 138139185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).