[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C58H104O5 — CID 131754945

About [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 131754945) has the molecular formula C58H104O5 and a molecular weight of 881.46 g/mol. Its IUPAC name is [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 131754945
• Molecular Formula: C58H104O5
• Molecular Weight: 881.46 g/mol
• Exact Mass: 880.79
• IUPAC Name: [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (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)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30-31,34,37,56H,4-6,8-9,11-15,17-18,20-24,26,28-29,32-33,35-36,38-55H2,1-3H3/b10-7-,19-16-,27-25-,31-30-,37-34-/t56-/m0/s1
• InChIKey: IGUNBFKNDWFKJI-BFNLWGNUSA-N
• XLogP: 18.51
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.46
LogP ≤ 5	18.51
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 [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 131754945) is [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

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

The canonical SMILES for [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (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)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is IGUNBFKNDWFKJI-BFNLWGNUSA-N. The full InChI is InChI=1S/C58H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-55-56(54-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30-31,34,37,56H,4-6,8-9,11-15,17-18,20-24,26,28-29,32-33,35-36,38-55H2,1-3H3/b10-7-,19-16-,27-25-,31-30-,37-34-/t56-/m0/s1.

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

[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 881.46 g/mol, XLogP of 18.51, 50 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 131754945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).