[(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate

C55H102O6 — CID 162844086

About [(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate

[(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate (PubChem CID 162844086) has the molecular formula C55H102O6 and a molecular weight of 859.41 g/mol. Its IUPAC name is [(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate
• PubChem CID: 162844086
• Molecular Formula: C55H102O6
• Molecular Weight: 859.41 g/mol
• Exact Mass: 858.77
• IUPAC Name: [(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate
• SMILES: CCCCCCC=CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h21,24-26,52H,4-20,22-23,27-51H2,1-3H3/t52-/m1/s1
• InChIKey: IHIYITLVGJUTBO-OIVUAWODSA-N
• XLogP: 17.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.41
LogP ≤ 5	17.54
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-hexadec-9-enoyloxypropyl] icos-11-enoate?

The IUPAC name of [(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate (CID 162844086) is [(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate.

What is the SMILES notation for [(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate?

The canonical SMILES for [(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate is CCCCCCC=CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate?

The InChIKey is IHIYITLVGJUTBO-OIVUAWODSA-N. The full InChI is InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h21,24-26,52H,4-20,22-23,27-51H2,1-3H3/t52-/m1/s1.

What are the key properties of [(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate?

[(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate has a molecular weight of 859.41 g/mol, XLogP of 17.54, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-hexadecanoyloxy-2-hexadec-9-enoyloxypropyl] icos-11-enoate is sourced from PubChem (CID 162844086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).