4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid

C13H15BrO4 — CID 20538631

IUPAC4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid
SMILESCc1ccccc1OC(Br)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H15BrO4/c1-8-6-4-5-7-9(8)18-11(14)10(15)13(2,3)12(16)17/h4-7,11H,1-3H3,(H,16,17)
InChIKeyGQPTUKQPQRSXLT-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.77
Rot. Bonds5

About 4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid

4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid (PubChem CID 20538631) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid.

Molecular Properties

Compound Name4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid
PubChem CID20538631
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid
SMILESCc1ccccc1OC(Br)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C13H15BrO4/c1-8-6-4-5-7-9(8)18-11(14)10(15)13(2,3)12(16)17/h4-7,11H,1-3H3,(H,16,17)
InChIKeyGQPTUKQPQRSXLT-UHFFFAOYSA-N
XLogP2.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one
CID 21326042
2-bromo-2-(2-methylphenoxy)-1-phenylethanone
CID 21326049
(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid
CID 69402969
(2S)-2-(2-methylphenoxy)propanoate
CID 6957172
2-methyl-2-(methylamino)-4-(2-methylphenoxy)pentanoic acid
CID 64706223
2-(2-methylphenoxy)-3-oxobutanoic acid
CID 14229589
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one
CID 88705320
2,2-dimethyl-4-(2-methylphenoxy)butanoic acid
CID 65248196
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
3-methyl-3-(2-methylphenoxy)butanoic acid
CID 82077638
(2R)-2-(2-methylphenoxy)butanoyl chloride
CID 51980370

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid?
The IUPAC name of 4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid (CID 20538631) is 4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid.
What is the SMILES notation for 4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid?
The canonical SMILES for 4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid is Cc1ccccc1OC(Br)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid?
The InChIKey is GQPTUKQPQRSXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-8-6-4-5-7-9(8)18-11(14)10(15)13(2,3)12(16)17/h4-7,11H,1-3H3,(H,16,17).
What are the key properties of 4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid?
4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid has a molecular weight of 315.16 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid is sourced from PubChem (CID 20538631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).