[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate

C57H104O6 — CID 138125346

About [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate (PubChem CID 138125346) has the molecular formula C57H104O6 and a molecular weight of 885.45 g/mol. Its IUPAC name is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate
• PubChem CID: 138125346
• Molecular Formula: C57H104O6
• Molecular Weight: 885.45 g/mol
• Exact Mass: 884.78
• IUPAC Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h15,18,27,30,33,36,54H,4-14,16-17,19-26,28-29,31-32,34-35,37-53H2,1-3H3/b18-15-,30-27-,36-33-
• InChIKey: BDTSXEBDPJYIKZ-KZABECQTSA-N
• XLogP: 18.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.45
LogP ≤ 5	18.10
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)-tetradec-9-enoyl]oxypropyl] henicosanoate?

The IUPAC name of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate (CID 138125346) is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate?

The canonical SMILES for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate?

The InChIKey is BDTSXEBDPJYIKZ-KZABECQTSA-N. The full InChI is InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h15,18,27,30,33,36,54H,4-14,16-17,19-26,28-29,31-32,34-35,37-53H2,1-3H3/b18-15-,30-27-,36-33-.

What are the key properties of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate?

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate has a molecular weight of 885.45 g/mol, XLogP of 18.10, 50 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)-tetradec-9-enoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138125346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).