[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate

C73H134O6 — CID 165225499

About [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate (PubChem CID 165225499) has the molecular formula C73H134O6 and a molecular weight of 1107.87 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate
• PubChem CID: 165225499
• Molecular Formula: C73H134O6
• Molecular Weight: 1107.87 g/mol
• Exact Mass: 1107.02
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H134O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-45-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,47,50,56,59,70H,4-8,10-11,13-17,19-20,22-46,48-49,51-55,57-58,60-69H2,1-3H3/b12-9-,21-18-,50-47-,59-56-
• InChIKey: HWLFWEFNOIAKNG-HCGJRVHSSA-N
• XLogP: 24.11
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.87
LogP ≤ 5	24.11
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'}

Frequently Asked Questions

What is the IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate (CID 165225499) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate?

The InChIKey is HWLFWEFNOIAKNG-HCGJRVHSSA-N. The full InChI is InChI=1S/C73H134O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-45-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,47,50,56,59,70H,4-8,10-11,13-17,19-20,22-46,48-49,51-55,57-58,60-69H2,1-3H3/b12-9-,21-18-,50-47-,59-56-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate?

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate has a molecular weight of 1107.87 g/mol, XLogP of 24.11, 65 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-nonadecanoyloxypropyl] pentatriacontanoate is sourced from PubChem (CID 165225499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).