[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

C42H72O6 — CID 157004228

About [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 157004228) has the molecular formula C42H72O6 and a molecular weight of 673.03 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• PubChem CID: 157004228
• Molecular Formula: C42H72O6
• Molecular Weight: 673.03 g/mol
• Exact Mass: 672.53
• IUPAC Name: [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C42H72O6/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-27-31-35-41(45)47-37-40(44)38-48-42(46)36-32-28-25-22-19-16-17-20-23-26-30-34-39(43)33-29-6-4-2/h16-17,22-23,25-26,30,34,40,44H,3-15,18-21,24,27-29,31-33,35-38H2,1-2H3/b17-16-,25-22-,26-23-,34-30+/t40-/m1/s1
• InChIKey: XJEYGLYPPJBVCM-AWNLNGGQSA-N
• XLogP: 11.41
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.03
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 157004228) is [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The InChIKey is XJEYGLYPPJBVCM-AWNLNGGQSA-N. The full InChI is InChI=1S/C42H72O6/c1-3-5-7-8-9-10-11-12-13-14-15-18-21-24-27-31-35-41(45)47-37-40(44)38-48-42(46)36-32-28-25-22-19-16-17-20-23-26-30-34-39(43)33-29-6-4-2/h16-17,22-23,25-26,30,34,40,44H,3-15,18-21,24,27-29,31-33,35-38H2,1-2H3/b17-16-,25-22-,26-23-,34-30+/t40-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 673.03 g/mol, XLogP of 11.41, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 157004228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).