[(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

C36H60O6 — CID 157006752

About [(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

[(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (PubChem CID 157006752) has the molecular formula C36H60O6 and a molecular weight of 588.87 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• PubChem CID: 157006752
• Molecular Formula: C36H60O6
• Molecular Weight: 588.87 g/mol
• Exact Mass: 588.44
• IUPAC Name: [(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C36H60O6/c1-4-5-6-7-16-21-26-33(38)27-22-17-12-8-9-13-19-24-29-36(40)42-34(30-37)31-41-35(39)28-23-18-14-10-11-15-20-25-32(2)3/h5-6,9,12-13,16-17,21-22,27,32-34,37-38H,4,7-8,10-11,14-15,18-20,23-26,28-31H2,1-3H3/b6-5-,13-9-,17-12-,21-16-,27-22+/t33?,34-/m0/s1
• InChIKey: COPGZEVUXGQGLW-GKENNQODSA-N
• XLogP: 8.49
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.87
LogP ≤ 5	8.49
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)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (CID 157006752) is [(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The InChIKey is COPGZEVUXGQGLW-GKENNQODSA-N. The full InChI is InChI=1S/C36H60O6/c1-4-5-6-7-16-21-26-33(38)27-22-17-12-8-9-13-19-24-29-36(40)42-34(30-37)31-41-35(39)28-23-18-14-10-11-15-20-25-32(2)3/h5-6,9,12-13,16-17,21-22,27,32-34,37-38H,4,7-8,10-11,14-15,18-20,23-26,28-31H2,1-3H3/b6-5-,13-9-,17-12-,21-16-,27-22+/t33?,34-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

[(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate has a molecular weight of 588.87 g/mol, XLogP of 8.49, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is sourced from PubChem (CID 157006752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).