[(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate

C52H94O5 — CID 134778521

About [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate

[(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate (PubChem CID 134778521) has the molecular formula C52H94O5 and a molecular weight of 799.32 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate
• PubChem CID: 134778521
• Molecular Formula: C52H94O5
• Molecular Weight: 799.32 g/mol
• Exact Mass: 798.71
• IUPAC Name: [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H94O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-51(54)56-49-50(48-53)57-52(55)47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,26,29,33,35,39,41,50,53H,3-19,21,23-25,27-28,30-32,34,36-38,40,42-49H2,1-2H3/b22-20+,29-26+,35-33+,41-39+/t50-/m0/s1
• InChIKey: XHVRTXKKHIWNTM-LTBQVDCUSA-N
• XLogP: 16.13
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 45
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.32
LogP ≤ 5	16.13
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-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate (CID 134778521) is [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate?

The InChIKey is XHVRTXKKHIWNTM-LTBQVDCUSA-N. The full InChI is InChI=1S/C52H94O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-51(54)56-49-50(48-53)57-52(55)47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,26,29,33,35,39,41,50,53H,3-19,21,23-25,27-28,30-32,34,36-38,40,42-49H2,1-2H3/b22-20+,29-26+,35-33+,41-39+/t50-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate?

[(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate has a molecular weight of 799.32 g/mol, XLogP of 16.13, 45 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropyl] pentacosanoate is sourced from PubChem (CID 134778521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).