[(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate

C65H122O6 — CID 131758115

About [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate

[(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate (PubChem CID 131758115) has the molecular formula C65H122O6 and a molecular weight of 999.68 g/mol. Its IUPAC name is [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate
• PubChem CID: 131758115
• Molecular Formula: C65H122O6
• Molecular Weight: 999.68 g/mol
• Exact Mass: 998.92
• IUPAC Name: [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C65H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h21,24,26,29,62H,4-20,22-23,25,27-28,30-61H2,1-3H3/b24-21-,29-26-/t62-/m1/s1
• InChIKey: LPZIAPKRJLDJED-XQDJBIRFSA-N
• XLogP: 21.44
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.68
LogP ≤ 5	21.44
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)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate?

The IUPAC name of [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate (CID 131758115) is [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate.

What is the SMILES notation for [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate?

The canonical SMILES for [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate?

The InChIKey is LPZIAPKRJLDJED-XQDJBIRFSA-N. The full InChI is InChI=1S/C65H122O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h21,24,26,29,62H,4-20,22-23,25,27-28,30-61H2,1-3H3/b24-21-,29-26-/t62-/m1/s1.

What are the key properties of [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate?

[(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate has a molecular weight of 999.68 g/mol, XLogP of 21.44, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] tetracosanoate is sourced from PubChem (CID 131758115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).