ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate

C12H16O3 — CID 102392309

IUPACethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1ccc(C)cc1C
InChIInChI=1S/C12H16O3/c1-4-15-12(14)11(13)10-6-5-8(2)7-9(10)3/h5-7,11,13H,4H2,1-3H3/t11-/m0/s1
InChIKeyXEKTUYYAHPYEJX-NSHDSACASA-N
MW208.26 g/mol
LogP1.90
Rot. Bonds3

About ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate

ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate (PubChem CID 102392309) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
PubChem CID102392309
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1ccc(C)cc1C
InChIInChI=1S/C12H16O3/c1-4-15-12(14)11(13)10-6-5-8(2)7-9(10)3/h5-7,11,13H,4H2,1-3H3/t11-/m0/s1
InChIKeyXEKTUYYAHPYEJX-NSHDSACASA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate 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 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 2-(2,4-dimethylphenyl)-3-methylbutanoate
CID 55120967
ethyl 2-hydroxy-2-(2-methoxy-5-methylphenyl)acetate
CID 10775496
ethyl 3-(2,4-dimethylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206133
[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046984
2-(2,4-dimethylphenyl)-2-hydroxy-N,N-dimethylacetamide
CID 82126531
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235879
ethyl 2-(2,4-dimethylphenyl)-2-(2-methoxyethylamino)acetate
CID 55084921
2-(2,4-dimethylphenyl)-2-(ethylamino)acetamide
CID 60786894
ethyl N-[2-amino-1-(2,4-dimethylphenyl)ethyl]carbamate
CID 24689241
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate (CID 102392309) is ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate is CCOC(=O)[C@@H](O)c1ccc(C)cc1C.
What is the InChIKey of ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate?
The InChIKey is XEKTUYYAHPYEJX-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O3/c1-4-15-12(14)11(13)10-6-5-8(2)7-9(10)3/h5-7,11,13H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate?
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate has a molecular weight of 208.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 102392309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).