[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate

C64H120O6 — CID 131757887

About [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate

[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate (PubChem CID 131757887) has the molecular formula C64H120O6 and a molecular weight of 985.66 g/mol. Its IUPAC name is [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
• PubChem CID: 131757887
• Molecular Formula: C64H120O6
• Molecular Weight: 985.66 g/mol
• Exact Mass: 984.91
• IUPAC Name: [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-40-43-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-41-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-42-39-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,61H,4-16,18-19,21-25,27,29-60H2,1-3H3/b20-17-,28-26-/t61-/m1/s1
• InChIKey: FHUPRBKTMGYJLL-XUTVTEJTSA-N
• XLogP: 21.05
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.66
LogP ≤ 5	21.05
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 [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate?

The IUPAC name of [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate (CID 131757887) is [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate.

What is the SMILES notation for [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate?

The canonical SMILES for [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate?

The InChIKey is FHUPRBKTMGYJLL-XUTVTEJTSA-N. The full InChI is InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-40-43-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-41-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-42-39-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,61H,4-16,18-19,21-25,27,29-60H2,1-3H3/b20-17-,28-26-/t61-/m1/s1.

What are the key properties of [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate?

[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate has a molecular weight of 985.66 g/mol, XLogP of 21.05, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate is sourced from PubChem (CID 131757887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).