[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate

C57H102O6 — CID 138299525

About [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138299525) has the molecular formula C57H102O6 and a molecular weight of 883.44 g/mol. Its IUPAC name is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138299525
• Molecular Formula: C57H102O6
• Molecular Weight: 883.44 g/mol
• Exact Mass: 882.77
• IUPAC Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCCC/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-32-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-31-27-25-23-20-17-14-11-8-5-2/h15,18,27-29,31,34,36,54H,4-14,16-17,19-26,30,32-33,35,37-53H2,1-3H3/b18-15-,29-28-,31-27-,36-34-
• InChIKey: XRLPIJVCHWKXMY-OFLGPIBSSA-N
• XLogP: 17.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.44
LogP ≤ 5	17.87
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-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate (CID 138299525) is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate is CCCC/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is XRLPIJVCHWKXMY-OFLGPIBSSA-N. The full InChI is InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-32-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-31-27-25-23-20-17-14-11-8-5-2/h15,18,27-29,31,34,36,54H,4-14,16-17,19-26,30,32-33,35,37-53H2,1-3H3/b18-15-,29-28-,31-27-,36-34-.

What are the key properties of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate?

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 883.44 g/mol, XLogP of 17.87, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138299525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).