[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C39H70O6 — CID 157004027

About [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 157004027) has the molecular formula C39H70O6 and a molecular weight of 634.98 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• PubChem CID: 157004027
• Molecular Formula: C39H70O6
• Molecular Weight: 634.98 g/mol
• Exact Mass: 634.52
• IUPAC Name: [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C39H70O6/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-25-29-33-39(43)45-37(34-40)35-44-38(42)32-28-24-21-19-16-17-20-23-27-31-36(41)30-26-6-4-2/h20,23,27,31,37,40H,3-19,21-22,24-26,28-30,32-35H2,1-2H3/b23-20-,31-27+/t37-/m0/s1
• InChIKey: CJMJOIFNCXKHTO-RBSYZVPFSA-N
• XLogP: 10.69
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.98
LogP ≤ 5	10.69
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The IUPAC name of [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 157004027) is [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The canonical SMILES for [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The InChIKey is CJMJOIFNCXKHTO-RBSYZVPFSA-N. The full InChI is InChI=1S/C39H70O6/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-25-29-33-39(43)45-37(34-40)35-44-38(42)32-28-24-21-19-16-17-20-23-27-31-36(41)30-26-6-4-2/h20,23,27,31,37,40H,3-19,21-22,24-26,28-30,32-35H2,1-2H3/b23-20-,31-27+/t37-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 634.98 g/mol, XLogP of 10.69, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 157004027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).