[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

C36H62O6 — CID 157005421

About [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (PubChem CID 157005421) has the molecular formula C36H62O6 and a molecular weight of 590.89 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• PubChem CID: 157005421
• Molecular Formula: C36H62O6
• Molecular Weight: 590.89 g/mol
• Exact Mass: 590.45
• IUPAC Name: [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• SMILES: CCCCC/C=C\C=C/[C@@H](O)C/C=C\C/C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C36H62O6/c1-4-6-7-8-10-16-21-26-33(37)27-22-17-11-9-12-18-23-28-35(39)41-30-34(38)31-42-36(40)29-24-19-14-13-15-20-25-32(3)5-2/h9-10,12,16-17,21-22,26,32-34,37-38H,4-8,11,13-15,18-20,23-25,27-31H2,1-3H3/b12-9+,16-10-,22-17-,26-21-/t32?,33-,34-/m1/s1
• InChIKey: DUVAQXIRJZDZGR-ZCXUXMOBSA-N
• XLogP: 8.72
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.89
LogP ≤ 5	8.72
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The IUPAC name of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (CID 157005421) is [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is CCCCC/C=C\C=C/[C@@H](O)C/C=C\C/C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The InChIKey is DUVAQXIRJZDZGR-ZCXUXMOBSA-N. The full InChI is InChI=1S/C36H62O6/c1-4-6-7-8-10-16-21-26-33(37)27-22-17-11-9-12-18-23-28-35(39)41-30-34(38)31-42-36(40)29-24-19-14-13-15-20-25-32(3)5-2/h9-10,12,16-17,21-22,26,32-34,37-38H,4-8,11,13-15,18-20,23-25,27-31H2,1-3H3/b12-9+,16-10-,22-17-,26-21-/t32?,33-,34-/m1/s1.

What are the key properties of [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate has a molecular weight of 590.89 g/mol, XLogP of 8.72, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is sourced from PubChem (CID 157005421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).