[(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate

C47H80O5 — CID 134717926

About [(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate

[(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134717926) has the molecular formula C47H80O5 and a molecular weight of 725.15 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134717926
• Molecular Formula: C47H80O5
• Molecular Weight: 725.15 g/mol
• Exact Mass: 724.60
• IUPAC Name: [(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,26-28,32-35,45,48H,3-5,7,9-11,13,15-17,19-25,29-31,36-44H2,1-2H3/b8-6+,14-12+,27-18+,28-26+,34-32+,35-33+/t45-/m0/s1
• InChIKey: AFGPZAQFVPEJGW-VALMYJTBSA-N
• XLogP: 13.73
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.15
LogP ≤ 5	13.73
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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate (CID 134717926) is [(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is AFGPZAQFVPEJGW-VALMYJTBSA-N. The full InChI is InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,26-28,32-35,45,48H,3-5,7,9-11,13,15-17,19-25,29-31,36-44H2,1-2H3/b8-6+,14-12+,27-18+,28-26+,34-32+,35-33+/t45-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate?

[(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 725.15 g/mol, XLogP of 13.73, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134717926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).