[(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C51H90O5 — CID 134752660

About [(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134752660) has the molecular formula C51H90O5 and a molecular weight of 783.28 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134752660
• Molecular Formula: C51H90O5
• Molecular Weight: 783.28 g/mol
• Exact Mass: 782.68
• IUPAC Name: [(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC
• InChI: InChI=1S/C51H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,25,27,31,33,37,39,49,52H,3-17,22-24,26,28-30,32,34-36,38,40-48H2,1-2H3/b20-18+,21-19+,27-25+,33-31+,39-37+/t49-/m0/s1
• InChIKey: NKXRVIWJBMHHBM-HQEXJHEMSA-N
• XLogP: 15.52
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.28
LogP ≤ 5	15.52
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-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134752660) is [(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is NKXRVIWJBMHHBM-HQEXJHEMSA-N. The full InChI is InChI=1S/C51H90O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-50(53)55-48-49(47-52)56-51(54)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18-21,25,27,31,33,37,39,49,52H,3-17,22-24,26,28-30,32,34-36,38,40-48H2,1-2H3/b20-18+,21-19+,27-25+,33-31+,39-37+/t49-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 783.28 g/mol, XLogP of 15.52, 43 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(E)-tetracos-15-enoyl]oxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134752660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).