[(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate

C33H56O6 — CID 157002543

About [(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate

[(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157002543) has the molecular formula C33H56O6 and a molecular weight of 548.81 g/mol. Its IUPAC name is [(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157002543
• Molecular Formula: C33H56O6
• Molecular Weight: 548.81 g/mol
• Exact Mass: 548.41
• IUPAC Name: [(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](O)CCCC
• InChI: InChI=1S/C33H56O6/c1-3-5-7-8-15-19-22-26-32(36)38-28-31(35)29-39-33(37)27-23-20-17-14-12-10-9-11-13-16-18-21-25-30(34)24-6-4-2/h9-10,13-14,16-17,21,25,30-31,34-35H,3-8,11-12,15,18-20,22-24,26-29H2,1-2H3/b10-9-,16-13-,17-14-,25-21-/t30-,31-/m0/s1
• InChIKey: KJTHBJVAJDQGJE-TVQWIDJVSA-N
• XLogP: 7.69
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.81
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate (CID 157002543) is [(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](O)CCCC.

What is the InChIKey of [(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is KJTHBJVAJDQGJE-TVQWIDJVSA-N. The full InChI is InChI=1S/C33H56O6/c1-3-5-7-8-15-19-22-26-32(36)38-28-31(35)29-39-33(37)27-23-20-17-14-12-10-9-11-13-16-18-21-25-30(34)24-6-4-2/h9-10,13-14,16-17,21,25,30-31,34-35H,3-8,11-12,15,18-20,22-24,26-29H2,1-2H3/b10-9-,16-13-,17-14-,25-21-/t30-,31-/m0/s1.

What are the key properties of [(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

[(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 548.81 g/mol, XLogP of 7.69, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-decanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157002543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).