methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate

C14H17BrO4 — CID 112752353

IUPACmethyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)COc1cc(Br)ccc1C
InChIInChI=1S/C14H17BrO4/c1-9-5-6-10(15)7-11(9)19-8-12(16)14(2,3)13(17)18-4/h5-7H,8H2,1-4H3
InChIKeyBAYXUMHOVZKUIH-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.90
Rot. Bonds5

About methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate

methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate (PubChem CID 112752353) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
PubChem CID112752353
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Namemethyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)COc1cc(Br)ccc1C
InChIInChI=1S/C14H17BrO4/c1-9-5-6-10(15)7-11(9)19-8-12(16)14(2,3)13(17)18-4/h5-7H,8H2,1-4H3
InChIKeyBAYXUMHOVZKUIH-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-bromo-2-methylphenoxy)-2-methylpropanoate
CID 141293494
2-(5-bromo-2-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 107284240
3-(5-bromo-2-methylphenoxy)-2-hydroxy-2-methylpropanoic acid
CID 107283122
methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 112752330
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
2-(5-bromo-2-methylphenoxy)-1-(2-methoxy-4-methylphenyl)ethanone
CID 107285015
2-(5-bromo-2-methylphenoxy)-N-cyclopropylacetamide
CID 107284188
2-(5-bromo-2-methylphenoxy)-N-(4-fluorophenyl)acetamide
CID 107284225
methyl 3-(5-bromo-2-fluorophenoxy)-2-hydroxy-2-methylpropanoate
CID 114671564
1-(5-bromo-2-methylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 107283637
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate (CID 112752353) is methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate is COC(=O)C(C)(C)C(=O)COc1cc(Br)ccc1C.
What is the InChIKey of methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The InChIKey is BAYXUMHOVZKUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-9-5-6-10(15)7-11(9)19-8-12(16)14(2,3)13(17)18-4/h5-7H,8H2,1-4H3.
What are the key properties of methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate?
methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate has a molecular weight of 329.19 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 112752353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).