tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate

C19H29ClO4Si — CID 46844447

IUPACtert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate
SMILESCC(C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H29ClO4Si/c1-18(2,3)23-17(22)15(21)16(13-9-11-14(20)12-10-13)24-25(7,8)19(4,5)6/h9-12,16H,1-8H3
InChIKeyOKRGLLKWJNWBNI-UHFFFAOYSA-N
MW384.98 g/mol
LogP5.31
Rot. Bonds5

About tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate

tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate (PubChem CID 46844447) has the molecular formula C19H29ClO4Si and a molecular weight of 384.98 g/mol. Its IUPAC name is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate
PubChem CID46844447
Molecular FormulaC19H29ClO4Si
Molecular Weight384.98 g/mol
Exact Mass384.15
IUPAC Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate
SMILESCC(C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H29ClO4Si/c1-18(2,3)23-17(22)15(21)16(13-9-11-14(20)12-10-13)24-25(7,8)19(4,5)6/h9-12,16H,1-8H3
InChIKeyOKRGLLKWJNWBNI-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.98
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate?
The IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate (CID 46844447) is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate?
The canonical SMILES for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate is CC(C)(C)OC(=O)C(=O)C(O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate?
The InChIKey is OKRGLLKWJNWBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO4Si/c1-18(2,3)23-17(22)15(21)16(13-9-11-14(20)12-10-13)24-25(7,8)19(4,5)6/h9-12,16H,1-8H3.
What are the key properties of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate?
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate has a molecular weight of 384.98 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-oxopropanoate is sourced from PubChem (CID 46844447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).