ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate

C16H20O4 — CID 138975394

IUPACethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate
SMILESCCOC(=O)[C@](C)(CC(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C16H20O4/c1-5-20-15(19)16(4,12(3)17)10-14(18)13-8-6-11(2)7-9-13/h6-9H,5,10H2,1-4H3/t16-/m1/s1
InChIKeyWBHKFDRLUOWYPF-MRXNPFEDSA-N
MW276.33 g/mol
LogP2.73
Rot. Bonds6

About ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate

ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 138975394) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate
PubChem CID138975394
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate
SMILESCCOC(=O)[C@](C)(CC(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C16H20O4/c1-5-20-15(19)16(4,12(3)17)10-14(18)13-8-6-11(2)7-9-13/h6-9H,5,10H2,1-4H3/t16-/m1/s1
InChIKeyWBHKFDRLUOWYPF-MRXNPFEDSA-N
XLogP2.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate 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

diethyl 2-methyl-2-[(4-propanoylphenyl)methyl]propanedioate
CID 58271868
4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
CID 11791463
ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate
CID 142771365
ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
2-(2-methylbutan-2-yloxy)-1-(4-methylphenyl)ethanone
CID 43800573
diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
CID 103972624

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate (CID 138975394) is ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate is CCOC(=O)[C@](C)(CC(=O)c1ccc(C)cc1)C(C)=O.
What is the InChIKey of ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is WBHKFDRLUOWYPF-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-20-15(19)16(4,12(3)17)10-14(18)13-8-6-11(2)7-9-13/h6-9H,5,10H2,1-4H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate?
ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 276.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 138975394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).