tert-butyl 3-methyl-2-oxo-3-phenylbutanoate

C15H20O3 — CID 158932795

IUPACtert-butyl 3-methyl-2-oxo-3-phenylbutanoate
SMILESCC(C)(C)OC(=O)C(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C15H20O3/c1-14(2,3)18-13(17)12(16)15(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3
InChIKeyUYWNOUIULXJMFO-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 3-methyl-2-oxo-3-phenylbutanoate

tert-butyl 3-methyl-2-oxo-3-phenylbutanoate (PubChem CID 158932795) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-oxo-3-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-oxo-3-phenylbutanoate
PubChem CID158932795
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nametert-butyl 3-methyl-2-oxo-3-phenylbutanoate
SMILESCC(C)(C)OC(=O)C(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C15H20O3/c1-14(2,3)18-13(17)12(16)15(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3
InChIKeyUYWNOUIULXJMFO-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate
CID 174508646
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
magnesium bis(2-methyl-2-phenylpropanoate)
CID 141248278
sodium 2-methyl-2-phenylpropanoate
CID 141248267
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
CID 134125128
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969
methyl 2-oxo-3,3-diphenylbutanoate
CID 44668509
tert-butyl (Z)-3-tritylsulfanylprop-2-enoate
CID 5377061
tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
CID 11088166
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-oxo-3-phenylbutanoate?
The IUPAC name of tert-butyl 3-methyl-2-oxo-3-phenylbutanoate (CID 158932795) is tert-butyl 3-methyl-2-oxo-3-phenylbutanoate.
What is the SMILES notation for tert-butyl 3-methyl-2-oxo-3-phenylbutanoate?
The canonical SMILES for tert-butyl 3-methyl-2-oxo-3-phenylbutanoate is CC(C)(C)OC(=O)C(=O)C(C)(C)c1ccccc1.
What is the InChIKey of tert-butyl 3-methyl-2-oxo-3-phenylbutanoate?
The InChIKey is UYWNOUIULXJMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2,3)18-13(17)12(16)15(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3.
What are the key properties of tert-butyl 3-methyl-2-oxo-3-phenylbutanoate?
tert-butyl 3-methyl-2-oxo-3-phenylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-oxo-3-phenylbutanoate is sourced from PubChem (CID 158932795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).