methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate

C48H96O5Si — CID 90114889

About methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate

methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate (PubChem CID 90114889) has the molecular formula C48H96O5Si and a molecular weight of 781.38 g/mol. Its IUPAC name is methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate.

Molecular Properties

• Compound Name: methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate
• PubChem CID: 90114889
• Molecular Formula: C48H96O5Si
• Molecular Weight: 781.38 g/mol
• Exact Mass: 780.70
• IUPAC Name: methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC)[C@@H](CCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C48H96O5Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-34-37-40-43(45(49)51-8)44(53-54(9,10)48(5,6)7)41-38-35-32-30-33-36-39-42-52-46(50)47(2,3)4/h43-44H,11-42H2,1-10H3/t43?,44-/m1/s1
• InChIKey: LURJPCRZQDFWPI-JXDVSCHGSA-N
• XLogP: 15.87
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.38
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate?

The IUPAC name of methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate (CID 90114889) is methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate.

What is the SMILES notation for methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate?

The canonical SMILES for methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC)[C@@H](CCCCCCCCCOC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate?

The InChIKey is LURJPCRZQDFWPI-JXDVSCHGSA-N. The full InChI is InChI=1S/C48H96O5Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-34-37-40-43(45(49)51-8)44(53-54(9,10)48(5,6)7)41-38-35-32-30-33-36-39-42-52-46(50)47(2,3)4/h43-44H,11-42H2,1-10H3/t43?,44-/m1/s1.

What are the key properties of methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate?

methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate has a molecular weight of 781.38 g/mol, XLogP of 15.87, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate is sourced from PubChem (CID 90114889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).