[(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

C36H62O6 — CID 157002943

About [(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

[(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (PubChem CID 157002943) has the molecular formula C36H62O6 and a molecular weight of 590.89 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• PubChem CID: 157002943
• Molecular Formula: C36H62O6
• Molecular Weight: 590.89 g/mol
• Exact Mass: 590.45
• IUPAC Name: [(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C36H62O6/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-27-33(37)28-26-30-36(40)42-32-34(38)31-41-35(39)29-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,24,27,33-34,37-38H,3-10,12,14-15,18-19,21,23,25-26,28-32H2,1-2H3/b13-11-,17-16-,22-20-,27-24+/t33-,34+/m1/s1
• InChIKey: CMNGPWPWPJPUJH-NHPLYYSBSA-N
• XLogP: 8.86
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.89
LogP ≤ 5	8.86
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-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (CID 157002943) is [(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The InChIKey is CMNGPWPWPJPUJH-NHPLYYSBSA-N. The full InChI is InChI=1S/C36H62O6/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-27-33(37)28-26-30-36(40)42-32-34(38)31-41-35(39)29-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,24,27,33-34,37-38H,3-10,12,14-15,18-19,21,23,25-26,28-32H2,1-2H3/b13-11-,17-16-,22-20-,27-24+/t33-,34+/m1/s1.

What are the key properties of [(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

[(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate has a molecular weight of 590.89 g/mol, XLogP of 8.86, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-tridecanoyloxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 157002943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).