ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate

C23H48O3Si — CID 46894948

IUPACethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate
SMILESCCCCCC(CCCCC)(O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OCC
InChIInChI=1S/C23H48O3Si/c1-11-14-16-18-23(19-17-15-12-2,22(7,8)20(24)25-13-3)26-27(9,10)21(4,5)6/h11-19H2,1-10H3
InChIKeyXUQVGXVUBYFTLC-UHFFFAOYSA-N
MW400.72 g/mol
LogP7.50
Rot. Bonds13

About ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate

ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate (PubChem CID 46894948) has the molecular formula C23H48O3Si and a molecular weight of 400.72 g/mol. Its IUPAC name is ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate.

Molecular Properties

Compound Nameethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate
PubChem CID46894948
Molecular FormulaC23H48O3Si
Molecular Weight400.72 g/mol
Exact Mass400.34
IUPAC Nameethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate
SMILESCCCCCC(CCCCC)(O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OCC
InChIInChI=1S/C23H48O3Si/c1-11-14-16-18-23(19-17-15-12-2,22(7,8)20(24)25-13-3)26-27(9,10)21(4,5)6/h11-19H2,1-10H3
InChIKeyXUQVGXVUBYFTLC-UHFFFAOYSA-N
XLogP7.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.72
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate?
The IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate (CID 46894948) is ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate.
What is the SMILES notation for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate?
The canonical SMILES for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate is CCCCCC(CCCCC)(O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate?
The InChIKey is XUQVGXVUBYFTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O3Si/c1-11-14-16-18-23(19-17-15-12-2,22(7,8)20(24)25-13-3)26-27(9,10)21(4,5)6/h11-19H2,1-10H3.
What are the key properties of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate?
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate has a molecular weight of 400.72 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3-pentyloctanoate is sourced from PubChem (CID 46894948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).