4-(3-bromo-3-methyl-2-oxobutoxy)benzoate

C12H12BrO4- — CID 155784806

IUPAC4-(3-bromo-3-methyl-2-oxobutoxy)benzoate
SMILESCC(C)(Br)C(=O)COc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C12H13BrO4/c1-12(2,13)10(14)7-17-9-5-3-8(4-6-9)11(15)16/h3-6H,7H2,1-2H3,(H,15,16)/p-1
InChIKeyWALOGJPGGFULPT-UHFFFAOYSA-M
MW300.13 g/mol
LogP1.17
Rot. Bonds5

About 4-(3-bromo-3-methyl-2-oxobutoxy)benzoate

4-(3-bromo-3-methyl-2-oxobutoxy)benzoate (PubChem CID 155784806) has the molecular formula C12H12BrO4- and a molecular weight of 300.13 g/mol. Its IUPAC name is 4-(3-bromo-3-methyl-2-oxobutoxy)benzoate.

Molecular Properties

Compound Name4-(3-bromo-3-methyl-2-oxobutoxy)benzoate
PubChem CID155784806
Molecular FormulaC12H12BrO4-
Molecular Weight300.13 g/mol
Exact Mass298.99
IUPAC Name4-(3-bromo-3-methyl-2-oxobutoxy)benzoate
SMILESCC(C)(Br)C(=O)COc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C12H13BrO4/c1-12(2,13)10(14)7-17-9-5-3-8(4-6-9)11(15)16/h3-6H,7H2,1-2H3,(H,15,16)/p-1
InChIKeyWALOGJPGGFULPT-UHFFFAOYSA-M
XLogP1.17
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-2-oxopropoxy)benzoate
CID 155784630
4-(3-bromo-2-oxobutoxy)benzoate
CID 155784762
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CID 157213578
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1-(4-iodophenoxy)-3,3-dimethylbutan-2-one
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4-[2-(diethylazaniumyl)ethoxy]benzoate
CID 42311415
5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7317544
4-[[2-(4-fluorophenoxy)acetyl]amino]benzoate
CID 7372868
4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoate
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CID 2336592

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-3-methyl-2-oxobutoxy)benzoate?
The IUPAC name of 4-(3-bromo-3-methyl-2-oxobutoxy)benzoate (CID 155784806) is 4-(3-bromo-3-methyl-2-oxobutoxy)benzoate.
What is the SMILES notation for 4-(3-bromo-3-methyl-2-oxobutoxy)benzoate?
The canonical SMILES for 4-(3-bromo-3-methyl-2-oxobutoxy)benzoate is CC(C)(Br)C(=O)COc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(3-bromo-3-methyl-2-oxobutoxy)benzoate?
The InChIKey is WALOGJPGGFULPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13BrO4/c1-12(2,13)10(14)7-17-9-5-3-8(4-6-9)11(15)16/h3-6H,7H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 4-(3-bromo-3-methyl-2-oxobutoxy)benzoate?
4-(3-bromo-3-methyl-2-oxobutoxy)benzoate has a molecular weight of 300.13 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-3-methyl-2-oxobutoxy)benzoate is sourced from PubChem (CID 155784806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).