ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate

C12H14O3 — CID 24722257

IUPACethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)cccc1C
InChIInChI=1S/C12H14O3/c1-4-15-12(14)11(13)10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3
InChIKeyQORNSGMLNZETAG-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.05
Rot. Bonds3

About ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate

ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate (PubChem CID 24722257) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
PubChem CID24722257
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)cccc1C
InChIInChI=1S/C12H14O3/c1-4-15-12(14)11(13)10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3
InChIKeyQORNSGMLNZETAG-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 2-(2-bromo-6-fluorophenyl)-2-oxoacetate
CID 74889471
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-(2-bromo-3-methoxy-6-methylphenyl)-2-oxoacetate
CID 117484704
ethyl 2-(3-methyl-2-pyridinyl)-2-oxoacetate
CID 53419388
ethyl 2-[2-(fluoromethyl)-6-methoxyphenyl]-2-oxoacetate
CID 117352678
ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
CID 117383449
ethyl 2-(3,7-dimethyl-1H-indol-2-yl)-2-oxoacetate
CID 115072795
ethyl 2-(3,7-dimethyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072814
ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117317823

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate (CID 24722257) is ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(C)cccc1C.
What is the InChIKey of ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate?
The InChIKey is QORNSGMLNZETAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-15-12(14)11(13)10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate?
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate has a molecular weight of 206.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate is sourced from PubChem (CID 24722257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).