[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

C42H74O6 — CID 157004177

About [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (PubChem CID 157004177) has the molecular formula C42H74O6 and a molecular weight of 675.05 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• PubChem CID: 157004177
• Molecular Formula: C42H74O6
• Molecular Weight: 675.05 g/mol
• Exact Mass: 674.55
• IUPAC Name: [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H74O6/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-27-31-35-41(45)47-37-40(44)38-48-42(46)36-32-28-24-26-30-34-39(43)33-29-25-22-20-12-10-8-6-4-2/h12,20,24-26,29-30,34,39-40,43-44H,3-11,13-19,21-23,27-28,31-33,35-38H2,1-2H3/b20-12-,26-24+,29-25-,34-30-/t39?,40-/m0/s1
• InChIKey: NOTQYFBBWXYPME-ISJKWLRJSA-N
• XLogP: 11.20
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.05
LogP ≤ 5	11.20
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-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The IUPAC name of [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (CID 157004177) is [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The InChIKey is NOTQYFBBWXYPME-ISJKWLRJSA-N. The full InChI is InChI=1S/C42H74O6/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-27-31-35-41(45)47-37-40(44)38-48-42(46)36-32-28-24-26-30-34-39(43)33-29-25-22-20-12-10-8-6-4-2/h12,20,24-26,29-30,34,39-40,43-44H,3-11,13-19,21-23,27-28,31-33,35-38H2,1-2H3/b20-12-,26-24+,29-25-,34-30-/t39?,40-/m0/s1.

What are the key properties of [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

[(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate has a molecular weight of 675.05 g/mol, XLogP of 11.20, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-nonadecanoyloxypropyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is sourced from PubChem (CID 157004177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).