[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C57H102O5 — CID 131754037

About [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 131754037) has the molecular formula C57H102O5 and a molecular weight of 867.44 g/mol. Its IUPAC name is [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 131754037
• Molecular Formula: C57H102O5
• Molecular Weight: 867.44 g/mol
• Exact Mass: 866.77
• IUPAC Name: [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C57H102O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-55(54-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29-30,33,36,55H,4-6,8-9,11-15,17-18,20-23,25,27-28,31-32,34-35,37-54H2,1-3H3/b10-7-,19-16-,26-24-,30-29-,36-33-/t55-/m1/s1
• InChIKey: YGLHPJUQMNWNAS-KDOAUKQCSA-N
• XLogP: 18.12
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 49
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.44
LogP ≤ 5	18.12
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-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 131754037) is [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is YGLHPJUQMNWNAS-KDOAUKQCSA-N. The full InChI is InChI=1S/C57H102O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-55(54-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29-30,33,36,55H,4-6,8-9,11-15,17-18,20-23,25,27-28,31-32,34-35,37-54H2,1-3H3/b10-7-,19-16-,26-24-,30-29-,36-33-/t55-/m1/s1.

What are the key properties of [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 867.44 g/mol, XLogP of 18.12, 49 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 131754037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).