[(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate

C58H110O6 — CID 134743749

About [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate

[(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate (PubChem CID 134743749) has the molecular formula C58H110O6 and a molecular weight of 903.51 g/mol. Its IUPAC name is [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate
• PubChem CID: 134743749
• Molecular Formula: C58H110O6
• Molecular Weight: 903.51 g/mol
• Exact Mass: 902.83
• IUPAC Name: [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate
• SMILES: CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h20,23,55H,4-19,21-22,24-54H2,1-3H3/b23-20+/t55-/m1/s1
• InChIKey: KHJMVXCNWWTXQP-IAYHORSKSA-N
• XLogP: 18.94
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.51
LogP ≤ 5	18.94
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 [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate?

The IUPAC name of [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate (CID 134743749) is [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate?

The canonical SMILES for [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate is CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate?

The InChIKey is KHJMVXCNWWTXQP-IAYHORSKSA-N. The full InChI is InChI=1S/C58H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h20,23,55H,4-19,21-22,24-54H2,1-3H3/b23-20+/t55-/m1/s1.

What are the key properties of [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate?

[(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate has a molecular weight of 903.51 g/mol, XLogP of 18.94, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 134743749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).