tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate

C15H20O3 — CID 66338337

IUPACtert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
SMILESCc1ccc(C(=O)C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H20O3/c1-10-6-8-12(9-7-10)13(16)11(2)14(17)18-15(3,4)5/h6-9,11H,1-5H3
InChIKeyGJFGGARFLLUVBP-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate

tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate (PubChem CID 66338337) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
PubChem CID66338337
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nametert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
SMILESCc1ccc(C(=O)C(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H20O3/c1-10-6-8-12(9-7-10)13(16)11(2)14(17)18-15(3,4)5/h6-9,11H,1-5H3
InChIKeyGJFGGARFLLUVBP-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
tert-butyl 3-(4-ethylsulfanylphenyl)-2-methyl-3-oxopropanoate
CID 106849446
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 19382524
tert-butyl [[2-methyl-3-(4-methylphenyl)-3-oxopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10597520
tert-butyl 3-(3,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 103399640
tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
CID 66337615
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
CID 102581274
tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate
CID 138660183

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate?
The IUPAC name of tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate (CID 66338337) is tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate is Cc1ccc(C(=O)C(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate?
The InChIKey is GJFGGARFLLUVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-6-8-12(9-7-10)13(16)11(2)14(17)18-15(3,4)5/h6-9,11H,1-5H3.
What are the key properties of tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate?
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate has a molecular weight of 248.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 66338337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).