[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate

C59H112O6 — CID 131755188

About [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate

[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate (PubChem CID 131755188) has the molecular formula C59H112O6 and a molecular weight of 917.54 g/mol. Its IUPAC name is [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate
• PubChem CID: 131755188
• Molecular Formula: C59H112O6
• Molecular Weight: 917.54 g/mol
• Exact Mass: 916.85
• IUPAC Name: [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h26,31,56H,4-25,27-30,32-55H2,1-3H3/b31-26-/t56-/m0/s1
• InChIKey: IFLOLSWWIHPMFV-FAIRWSLRSA-N
• XLogP: 19.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.54
LogP ≤ 5	19.33
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-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate?

The IUPAC name of [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate (CID 131755188) is [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate.

What is the SMILES notation for [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate?

The canonical SMILES for [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate?

The InChIKey is IFLOLSWWIHPMFV-FAIRWSLRSA-N. The full InChI is InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h26,31,56H,4-25,27-30,32-55H2,1-3H3/b31-26-/t56-/m0/s1.

What are the key properties of [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate?

[(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate has a molecular weight of 917.54 g/mol, XLogP of 19.33, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] docosanoate is sourced from PubChem (CID 131755188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).