[3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate

C63H114O5 — CID 164506923

About [3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate

[3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate (PubChem CID 164506923) has the molecular formula C63H114O5 and a molecular weight of 951.60 g/mol. Its IUPAC name is [3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate
• PubChem CID: 164506923
• Molecular Formula: C63H114O5
• Molecular Weight: 951.60 g/mol
• Exact Mass: 950.87
• IUPAC Name: [3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H114O5/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-58-66-59-61(68-63(65)57-54-51-48-45-42-38-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,27,38,42,48,51,61H,4-8,10-11,13-17,19-20,22-24,26,28-37,39-41,43-47,49-50,52-60H2,1-3H3/b12-9-,21-18-,27-25-,42-38-,51-48-
• InChIKey: ZSXMPVOEUHRXNA-TVYLGXKCSA-N
• XLogP: 20.46
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 55
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.60
LogP ≤ 5	20.46
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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate?

The IUPAC name of [3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate (CID 164506923) is [3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate.

What is the SMILES notation for [3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate?

The canonical SMILES for [3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate?

The InChIKey is ZSXMPVOEUHRXNA-TVYLGXKCSA-N. The full InChI is InChI=1S/C63H114O5/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-58-66-59-61(68-63(65)57-54-51-48-45-42-38-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,27,38,42,48,51,61H,4-8,10-11,13-17,19-20,22-24,26,28-37,39-41,43-47,49-50,52-60H2,1-3H3/b12-9-,21-18-,27-25-,42-38-,51-48-.

What are the key properties of [3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate?

[3-[(Z)-docos-13-enoxy]-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate has a molecular weight of 951.60 g/mol, XLogP of 20.46, 55 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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] docosanoate is sourced from PubChem (CID 164506923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).