[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate

C49H92O5 — CID 134724304

About [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate

[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate (PubChem CID 134724304) has the molecular formula C49H92O5 and a molecular weight of 761.27 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate
• PubChem CID: 134724304
• Molecular Formula: C49H92O5
• Molecular Weight: 761.27 g/mol
• Exact Mass: 760.69
• IUPAC Name: [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H92O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,47,50H,3-11,13,15-17,19,21-46H2,1-2H3/b14-12+,20-18+/t47-/m0/s1
• InChIKey: CLMNBKZAPNTSJN-FAUCJHBHSA-N
• XLogP: 15.41
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 44
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.27
LogP ≤ 5	15.41
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)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate (CID 134724304) is [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate?

The InChIKey is CLMNBKZAPNTSJN-FAUCJHBHSA-N. The full InChI is InChI=1S/C49H92O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-49(52)54-47(45-50)46-53-48(51)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,47,50H,3-11,13,15-17,19,21-46H2,1-2H3/b14-12+,20-18+/t47-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate?

[(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate has a molecular weight of 761.27 g/mol, XLogP of 15.41, 44 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(11E,14E)-icosa-11,14-dienoyl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134724304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).