[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

C38H66O6 — CID 157005632

About [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (PubChem CID 157005632) has the molecular formula C38H66O6 and a molecular weight of 618.94 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• PubChem CID: 157005632
• Molecular Formula: C38H66O6
• Molecular Weight: 618.94 g/mol
• Exact Mass: 618.49
• IUPAC Name: [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (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)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C38H66O6/c1-4-6-7-8-9-10-14-18-23-28-35(39)29-24-19-16-21-26-31-38(42)44-33-36(40)32-43-37(41)30-25-20-15-12-11-13-17-22-27-34(3)5-2/h9-10,16,18-19,23-24,29,34-36,39-40H,4-8,11-15,17,20-22,25-28,30-33H2,1-3H3/b10-9-,19-16+,23-18-,29-24-/t34?,35?,36-/m1/s1
• InChIKey: QDWRUWUIHIMOEO-DRBYXYHGSA-N
• XLogP: 9.50
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.94
LogP ≤ 5	9.50
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 [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (CID 157005632) is [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (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)CCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The InChIKey is QDWRUWUIHIMOEO-DRBYXYHGSA-N. The full InChI is InChI=1S/C38H66O6/c1-4-6-7-8-9-10-14-18-23-28-35(39)29-24-19-16-21-26-31-38(42)44-33-36(40)32-43-37(41)30-25-20-15-12-11-13-17-22-27-34(3)5-2/h9-10,16,18-19,23-24,29,34-36,39-40H,4-8,11-15,17,20-22,25-28,30-33H2,1-3H3/b10-9-,19-16+,23-18-,29-24-/t34?,35?,36-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate has a molecular weight of 618.94 g/mol, XLogP of 9.50, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is sourced from PubChem (CID 157005632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).