ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate

C13H16O4 — CID 82552654

IUPACethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)cc(O)c(C)c1C
InChIInChI=1S/C13H16O4/c1-5-17-13(16)12(15)11-7(2)6-10(14)8(3)9(11)4/h6,14H,5H2,1-4H3
InChIKeyCMJYQNGAQJENNR-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.06
Rot. Bonds3

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

ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate (PubChem CID 82552654) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate
PubChem CID82552654
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)cc(O)c(C)c1C
InChIInChI=1S/C13H16O4/c1-5-17-13(16)12(15)11-7(2)6-10(14)8(3)9(11)4/h6,14H,5H2,1-4H3
InChIKeyCMJYQNGAQJENNR-UHFFFAOYSA-N
XLogP2.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117317823
ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate
CID 82552592
ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811
4-hydroxy-2,3,6-trimethylbenzamide
CID 95423610
ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117484703
ethyl 2-(2,6-dimethylphenyl)-2-oxoacetate
CID 24722257
ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate
CID 117108928
3-amino-1-(4-hydroxy-2,3,6-trimethylphenyl)propan-1-one
CID 115113441
ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate
CID 117358575
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate (CID 82552654) is ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(C)cc(O)c(C)c1C.
What is the InChIKey of ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate?
The InChIKey is CMJYQNGAQJENNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-5-17-13(16)12(15)11-7(2)6-10(14)8(3)9(11)4/h6,14H,5H2,1-4H3.
What are the key properties of ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate?
ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate has a molecular weight of 236.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate is sourced from PubChem (CID 82552654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).