ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate

C14H17BrO3 — CID 114015451

IUPACethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)c1ccc(C)cc1Br
InChIInChI=1S/C14H17BrO3/c1-5-18-13(17)14(3,4)12(16)10-7-6-9(2)8-11(10)15/h6-8H,5H2,1-4H3
InChIKeyUZPYUQUPCJTHCB-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.53
Rot. Bonds4

About ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate

ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate (PubChem CID 114015451) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate
PubChem CID114015451
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Nameethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)c1ccc(C)cc1Br
InChIInChI=1S/C14H17BrO3/c1-5-18-13(17)14(3,4)12(16)10-7-6-9(2)8-11(10)15/h6-8H,5H2,1-4H3
InChIKeyUZPYUQUPCJTHCB-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.53
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

ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
ethyl (3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropanoate
CID 171240367
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2-(2,5-dimethylphenyl)-2-methylpropanoate
CID 62550626
diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
CID 103972624
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 114060842
ethyl 2-(2-bromo-4-methylphenoxy)-2-fluoroacetate
CID 79357029
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397796
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318
ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 129236384
ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate (CID 114015451) is ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate is CCOC(=O)C(C)(C)C(=O)c1ccc(C)cc1Br.
What is the InChIKey of ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate?
The InChIKey is UZPYUQUPCJTHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-5-18-13(17)14(3,4)12(16)10-7-6-9(2)8-11(10)15/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate?
ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate has a molecular weight of 313.19 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 114015451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).