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

C12H14O4 — CID 117317823

IUPACethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)cc(C)cc1O
InChIInChI=1S/C12H14O4/c1-4-16-12(15)11(14)10-8(3)5-7(2)6-9(10)13/h5-6,13H,4H2,1-3H3
InChIKeyVUXDWPKHPZTWGS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.75
Rot. Bonds3

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

ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate (PubChem CID 117317823) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
PubChem CID117317823
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)cc(C)cc1O
InChIInChI=1S/C12H14O4/c1-4-16-12(15)11(14)10-8(3)5-7(2)6-9(10)13/h5-6,13H,4H2,1-3H3
InChIKeyVUXDWPKHPZTWGS-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.75
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-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019
ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate
CID 82552654
ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117484703
1-(2-hydroxy-4,6-dimethylphenyl)ethanone
CID 139057763
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 117378873
ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate
CID 82552592
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate (CID 117317823) is ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(C)cc(C)cc1O.
What is the InChIKey of ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate?
The InChIKey is VUXDWPKHPZTWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-16-12(15)11(14)10-8(3)5-7(2)6-9(10)13/h5-6,13H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate?
ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate has a molecular weight of 222.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate is sourced from PubChem (CID 117317823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).