[3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate

C59H106O5 — CID 164506047

About [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate

[3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 164506047) has the molecular formula C59H106O5 and a molecular weight of 895.49 g/mol. Its IUPAC name is [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 164506047
• Molecular Formula: C59H106O5
• Molecular Weight: 895.49 g/mol
• Exact Mass: 894.80
• IUPAC Name: [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C59H106O5/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-36-39-42-45-48-51-54-62-55-57(64-59(61)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)56-63-58(60)52-49-46-43-40-37-35-32-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-27,32,34,38,57H,4-8,10-11,13-17,19-20,22-24,28-31,33,35-37,39-56H2,1-3H3/b12-9-,21-18-,27-25-,32-26-,38-34-
• InChIKey: ZRFOWIPFELBABX-PVSWFIHVSA-N
• XLogP: 18.90
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 51
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.49
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate (CID 164506047) is [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is ZRFOWIPFELBABX-PVSWFIHVSA-N. The full InChI is InChI=1S/C59H106O5/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-36-39-42-45-48-51-54-62-55-57(64-59(61)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)56-63-58(60)52-49-46-43-40-37-35-32-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-27,32,34,38,57H,4-8,10-11,13-17,19-20,22-24,28-31,33,35-37,39-56H2,1-3H3/b12-9-,21-18-,27-25-,32-26-,38-34-.

What are the key properties of [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate?

[3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 895.49 g/mol, XLogP of 18.90, 51 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-docos-13-enoxy]-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 164506047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).