[(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate

C73H140O6 — CID 131757339

About [(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate

[(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate (PubChem CID 131757339) has the molecular formula C73H140O6 and a molecular weight of 1113.92 g/mol. Its IUPAC name is [(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 131757339
• Molecular Formula: C73H140O6
• Molecular Weight: 1113.92 g/mol
• Exact Mass: 1113.06
• IUPAC Name: [(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H140O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,70H,4-24,26-27,29-69H2,1-3H3/b28-25-/t70-/m0/s1
• InChIKey: FXOFWNQWMGOTOC-MGUTZNDRSA-N
• XLogP: 24.79
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.92
LogP ≤ 5	24.79
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)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate (CID 131757339) is [(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate?

The InChIKey is FXOFWNQWMGOTOC-MGUTZNDRSA-N. The full InChI is InChI=1S/C73H140O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,70H,4-24,26-27,29-69H2,1-3H3/b28-25-/t70-/m0/s1.

What are the key properties of [(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate?

[(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate has a molecular weight of 1113.92 g/mol, XLogP of 24.79, 68 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 131757339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).