methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate

C17H26O4Si — CID 23729831

IUPACmethyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=O)CC(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C17H26O4Si/c1-17(2,3)22(5,6)21-15(12-14(18)16(19)20-4)13-10-8-7-9-11-13/h7-11,15H,12H2,1-6H3
InChIKeyKDOBSLQSOXBFEM-UHFFFAOYSA-N
MW322.48 g/mol
LogP3.88
Rot. Bonds6

About methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate

methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate (PubChem CID 23729831) has the molecular formula C17H26O4Si and a molecular weight of 322.48 g/mol. Its IUPAC name is methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate
PubChem CID23729831
Molecular FormulaC17H26O4Si
Molecular Weight322.48 g/mol
Exact Mass322.16
IUPAC Namemethyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=O)CC(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C17H26O4Si/c1-17(2,3)22(5,6)21-15(12-14(18)16(19)20-4)13-10-8-7-9-11-13/h7-11,15H,12H2,1-6H3
InChIKeyKDOBSLQSOXBFEM-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 53.88
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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Related Compounds

methyl 3-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2-oxobut-3-enoate
CID 45142046
methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-5-(furan-3-yl)-3-oxopentanoate
CID 102427386
methyl 3-[5-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]furan-2-yl]propanoate
CID 58974298
tert-butyl-(3,3-dibromo-1-phenylpropoxy)-dimethylsilane
CID 15262613
tert-butyl-dimethyl-[(1S)-4-nitro-1-phenylbutoxy]silane
CID 11141410
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxoheptanoate
CID 10708520
tert-butyl-dimethyl-(1-phenylbut-3-enoxy)silane
CID 11230810
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
CID 101058380
benzyl 4-[1-[tert-butyl(dimethyl)silyl]oxy-3-tert-butylsulfanyl-3-oxopropyl]benzoate
CID 23242385
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772457
methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772458
N-[2-(4-bromophenyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]benzamide
CID 139253351

Frequently Asked Questions

What is the IUPAC name of methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate?
The IUPAC name of methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate (CID 23729831) is methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate is COC(=O)C(=O)CC(O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate?
The InChIKey is KDOBSLQSOXBFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4Si/c1-17(2,3)22(5,6)21-15(12-14(18)16(19)20-4)13-10-8-7-9-11-13/h7-11,15H,12H2,1-6H3.
What are the key properties of methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate?
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate has a molecular weight of 322.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 23729831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).