ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate

C12H13BrO4 — CID 117484703

IUPACethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)cc(C)c(Br)c1O
InChIInChI=1S/C12H13BrO4/c1-4-17-12(16)11(15)8-6(2)5-7(3)9(13)10(8)14/h5,14H,4H2,1-3H3
InChIKeySXBWNNXAWROVRU-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.52
Rot. Bonds3

About ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate

ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate (PubChem CID 117484703) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
PubChem CID117484703
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Nameethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)cc(C)c(Br)c1O
InChIInChI=1S/C12H13BrO4/c1-4-17-12(16)11(15)8-6(2)5-7(3)9(13)10(8)14/h5,14H,4H2,1-3H3
InChIKeySXBWNNXAWROVRU-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate
CID 82552654
ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117317823
ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate
CID 117484704
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117466588
2,6-dibromo-3,5-dimethylphenol
CID 10660357
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-(2,5-dibromo-4-methylphenyl)-2-oxoacetate
CID 81473961
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate
CID 117458800
ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate
CID 82552592
ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate
CID 117404166

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate (CID 117484703) is ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(C)cc(C)c(Br)c1O.
What is the InChIKey of ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate?
The InChIKey is SXBWNNXAWROVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-4-17-12(16)11(15)8-6(2)5-7(3)9(13)10(8)14/h5,14H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate?
ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate has a molecular weight of 301.14 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate is sourced from PubChem (CID 117484703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).