[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate

C39H68O6 — CID 157007266

About [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157007266) has the molecular formula C39H68O6 and a molecular weight of 632.97 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157007266
• Molecular Formula: C39H68O6
• Molecular Weight: 632.97 g/mol
• Exact Mass: 632.50
• IUPAC Name: [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CC(C)CCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O
• InChI: InChI=1S/C39H68O6/c1-35(2)29-25-21-17-13-11-12-16-20-24-28-32-39(43)45-34-37(41)33-44-38(42)31-27-23-19-15-10-8-6-4-5-7-9-14-18-22-26-30-36(3)40/h5-8,14-15,18-19,35-37,40-41H,4,9-13,16-17,20-34H2,1-3H3/b7-5-,8-6-,18-14-,19-15-/t36-,37+/m1/s1
• InChIKey: QPOMQBALZFXNQK-CLSXDISISA-N
• XLogP: 9.89
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.97
LogP ≤ 5	9.89
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate (CID 157007266) is [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate is CC(C)CCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O.

What is the InChIKey of [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is QPOMQBALZFXNQK-CLSXDISISA-N. The full InChI is InChI=1S/C39H68O6/c1-35(2)29-25-21-17-13-11-12-16-20-24-28-32-39(43)45-34-37(41)33-44-38(42)31-27-23-19-15-10-8-6-4-5-7-9-14-18-22-26-30-36(3)40/h5-8,14-15,18-19,35-37,40-41H,4,9-13,16-17,20-34H2,1-3H3/b7-5-,8-6-,18-14-,19-15-/t36-,37+/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 632.97 g/mol, XLogP of 9.89, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157007266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).