[(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate

C61H116O5 — CID 131763976

About [(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate

[(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate (PubChem CID 131763976) has the molecular formula C61H116O5 and a molecular weight of 929.59 g/mol. Its IUPAC name is [(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate
• PubChem CID: 131763976
• Molecular Formula: C61H116O5
• Molecular Weight: 929.59 g/mol
• Exact Mass: 928.88
• IUPAC Name: [(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,59H,4-15,17-18,20-24,26-27,29-58H2,1-3H3/b19-16-,28-25-/t59-/m1/s1
• InChIKey: REPZHTARFKJLGK-UWVPRLFQSA-N
• XLogP: 20.35
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 56
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.59
LogP ≤ 5	20.35
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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate?

The IUPAC name of [(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate (CID 131763976) is [(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate.

What is the SMILES notation for [(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate?

The canonical SMILES for [(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate?

The InChIKey is REPZHTARFKJLGK-UWVPRLFQSA-N. The full InChI is InChI=1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,59H,4-15,17-18,20-24,26-27,29-58H2,1-3H3/b19-16-,28-25-/t59-/m1/s1.

What are the key properties of [(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate?

[(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate has a molecular weight of 929.59 g/mol, XLogP of 20.35, 56 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-octadecoxypropan-2-yl] icosanoate is sourced from PubChem (CID 131763976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).