[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate

C61H114O5 — CID 131757579

About [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate

[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate (PubChem CID 131757579) has the molecular formula C61H114O5 and a molecular weight of 927.58 g/mol. Its IUPAC name is [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate
• PubChem CID: 131757579
• Molecular Formula: C61H114O5
• Molecular Weight: 927.58 g/mol
• Exact Mass: 926.87
• IUPAC Name: [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H114O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h18,21,27,33,40,43,59H,4-17,19-20,22-26,28-32,34-39,41-42,44-58H2,1-3H3/b21-18-,33-27-,43-40-/t59-/m1/s1
• InChIKey: USAFSLJNOZHCHX-OLDLFXAKSA-N
• XLogP: 20.13
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 55
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.58
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate?

The IUPAC name of [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate (CID 131757579) is [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate.

What is the SMILES notation for [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate?

The canonical SMILES for [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate?

The InChIKey is USAFSLJNOZHCHX-OLDLFXAKSA-N. The full InChI is InChI=1S/C61H114O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h18,21,27,33,40,43,59H,4-17,19-20,22-26,28-32,34-39,41-42,44-58H2,1-3H3/b21-18-,33-27-,43-40-/t59-/m1/s1.

What are the key properties of [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate?

[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate has a molecular weight of 927.58 g/mol, XLogP of 20.13, 55 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-octadecoxypropyl] docosanoate is sourced from PubChem (CID 131757579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).