[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C29H50O6 — CID 157005346

About [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 157005346) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• PubChem CID: 157005346
• Molecular Formula: C29H50O6
• Molecular Weight: 494.71 g/mol
• Exact Mass: 494.36
• IUPAC Name: [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC
• InChI: InChI=1S/C29H50O6/c1-3-5-7-9-10-13-16-20-26(31)21-17-14-11-15-19-23-29(33)35-27(24-30)25-34-28(32)22-18-12-8-6-4-2/h5,7,10,13,16,20,26-27,30-31H,3-4,6,8-9,11-12,14-15,17-19,21-25H2,1-2H3/b7-5+,13-10+,20-16+/t26?,27-/m0/s1
• InChIKey: GNRVTJJMBKRNHS-QNALYWLHSA-N
• XLogP: 6.35
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.71
LogP ≤ 5	6.35
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)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The IUPAC name of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 157005346) is [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The canonical SMILES for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The InChIKey is GNRVTJJMBKRNHS-QNALYWLHSA-N. The full InChI is InChI=1S/C29H50O6/c1-3-5-7-9-10-13-16-20-26(31)21-17-14-11-15-19-23-29(33)35-27(24-30)25-34-28(32)22-18-12-8-6-4-2/h5,7,10,13,16,20,26-27,30-31H,3-4,6,8-9,11-12,14-15,17-19,21-25H2,1-2H3/b7-5+,13-10+,20-16+/t26?,27-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 494.71 g/mol, XLogP of 6.35, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 157005346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).