[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C₄₁H₇₂O₅ — CID 134767874

About [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 134767874) has the molecular formula C₄₁H₇₂O₅ and a molecular weight of 645.02 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 134767874
• Molecular Formula: C₄₁H₇₂O₅
• Molecular Weight: 645.02 g/mol
• Exact Mass: 644.54
• IUPAC Name: [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,39,42H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3/b13-11+,19-17+,23-22+,29-27+/t39-/m0/s1
• InChIKey: SSLUIKJWXSAHQW-CJEPFVKZSA-N
• XLogP: 11.84
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.02
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 134767874) is [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is SSLUIKJWXSAHQW-CJEPFVKZSA-N. The full InChI is InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,39,42H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3/b13-11+,19-17+,23-22+,29-27+/t39-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 645.02 g/mol, XLogP of 11.84, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134767874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134767874 — identifiers, structure, computed properties (public domain)

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