[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

C43H76O6 — CID 157008124

About [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate

[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (PubChem CID 157008124) has the molecular formula C43H76O6 and a molecular weight of 689.08 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate
• PubChem CID: 157008124
• Molecular Formula: C43H76O6
• Molecular Weight: 689.08 g/mol
• Exact Mass: 688.56
• IUPAC Name: [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)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)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C43H76O6/c1-4-5-6-7-8-15-19-23-28-33-40(44)34-29-24-21-26-31-36-43(47)49-38-41(45)37-48-42(46)35-30-25-20-17-14-12-10-9-11-13-16-18-22-27-32-39(2)3/h8,15,21,23-24,28-29,34,39-41,44-45H,4-7,9-14,16-20,22,25-27,30-33,35-38H2,1-3H3/b15-8-,24-21+,28-23-,34-29-/t40?,41-/m1/s1
• InChIKey: GDWCWXKJEMCNAH-KBICVRLISA-N
• XLogP: 11.45
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.08
LogP ≤ 5	11.45
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-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate (CID 157008124) is [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)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)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

The InChIKey is GDWCWXKJEMCNAH-KBICVRLISA-N. The full InChI is InChI=1S/C43H76O6/c1-4-5-6-7-8-15-19-23-28-33-40(44)34-29-24-21-26-31-36-43(47)49-38-41(45)37-48-42(46)35-30-25-20-17-14-12-10-9-11-13-16-18-22-27-32-39(2)3/h8,15,21,23-24,28-29,34,39-41,44-45H,4-7,9-14,16-20,22,25-27,30-33,35-38H2,1-3H3/b15-8-,24-21+,28-23-,34-29-/t40?,41-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate?

[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate has a molecular weight of 689.08 g/mol, XLogP of 11.45, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoate is sourced from PubChem (CID 157008124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).