[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate

C57H104O5 — CID 131765901

About [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate

[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate (PubChem CID 131765901) has the molecular formula C57H104O5 and a molecular weight of 869.45 g/mol. Its IUPAC name is [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate
• PubChem CID: 131765901
• Molecular Formula: C57H104O5
• Molecular Weight: 869.45 g/mol
• Exact Mass: 868.79
• IUPAC Name: [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H104O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,35,38,55H,4-7,9-10,12-16,18-19,21-25,27-28,30-34,36-37,39-54H2,1-3H3/b11-8-,20-17-,29-26-,38-35-/t55-/m1/s1
• InChIKey: FDFREEAVFLANHV-FRVOMFDKSA-N
• XLogP: 18.35
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 50
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.45
LogP ≤ 5	18.35
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)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate?

The IUPAC name of [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate (CID 131765901) is [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate.

What is the SMILES notation for [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate?

The canonical SMILES for [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate?

The InChIKey is FDFREEAVFLANHV-FRVOMFDKSA-N. The full InChI is InChI=1S/C57H104O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,35,38,55H,4-7,9-10,12-16,18-19,21-25,27-28,30-34,36-37,39-54H2,1-3H3/b11-8-,20-17-,29-26-,38-35-/t55-/m1/s1.

What are the key properties of [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate?

[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate has a molecular weight of 869.45 g/mol, XLogP of 18.35, 50 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-octadecoxypropan-2-yl] octadecanoate is sourced from PubChem (CID 131765901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).