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

C63H114O6 — CID 165232259

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

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-icosanoyloxypropyl] tetracosanoate (PubChem CID 165232259) has the molecular formula C63H114O6 and a molecular weight of 967.60 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-icosanoyloxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-icosanoyloxypropyl] tetracosanoate
• PubChem CID: 165232259
• Molecular Formula: C63H114O6
• Molecular Weight: 967.60 g/mol
• Exact Mass: 966.86
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-icosanoyloxypropyl] tetracosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,37,40,46,49,60H,4-8,10-11,13-17,19-20,22-36,38-39,41-45,47-48,50-59H2,1-3H3/b12-9-,21-18-,40-37-,49-46-
• InChIKey: IXHPJNJJQWOQMB-DITBIAKCSA-N
• XLogP: 20.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.60
LogP ≤ 5	20.21
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-icosanoyloxypropyl] tetracosanoate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-icosanoyloxypropyl] tetracosanoate (CID 165232259) is [3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-icosanoyloxypropyl] tetracosanoate.

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

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

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

The InChIKey is IXHPJNJJQWOQMB-DITBIAKCSA-N. The full InChI is InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,37,40,46,49,60H,4-8,10-11,13-17,19-20,22-36,38-39,41-45,47-48,50-59H2,1-3H3/b12-9-,21-18-,40-37-,49-46-.

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

[3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-2-icosanoyloxypropyl] tetracosanoate has a molecular weight of 967.60 g/mol, XLogP of 20.21, 55 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-icosanoyloxypropyl] tetracosanoate is sourced from PubChem (CID 165232259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).