1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate

C14H18O3 — CID 67302946

IUPAC1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)OC(C)c1ccc(C)cc1
InChIInChI=1S/C14H18O3/c1-9-5-7-13(8-6-9)12(4)17-14(16)10(2)11(3)15/h5-8,10,12H,1-4H3
InChIKeyYFVOKZGPRBAZIM-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.82
Rot. Bonds4

About 1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate

1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate (PubChem CID 67302946) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate
PubChem CID67302946
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)C(=O)OC(C)c1ccc(C)cc1
InChIInChI=1S/C14H18O3/c1-9-5-7-13(8-6-9)12(4)17-14(16)10(2)11(3)15/h5-8,10,12H,1-4H3
InChIKeyYFVOKZGPRBAZIM-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-methylphenyl)ethyl 2-methyl-3-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

[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
CID 11746142
[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
acetyl 2-(4-methylphenyl)propanoate
CID 174752977
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
[(1R)-1-[4-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]ethyl] acetate
CID 10334074
1-[4-(N-(4-formylphenyl)-4-methylanilino)phenyl]ethyl acetate
CID 89169486
[(1R)-1-(4-chlorophenyl)ethyl] N-(4-methylphenyl)carbamate
CID 2485585
[(2S)-1,1-bis(4-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463848
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate?
The IUPAC name of 1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate (CID 67302946) is 1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate.
What is the SMILES notation for 1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate?
The canonical SMILES for 1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate is CC(=O)C(C)C(=O)OC(C)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate?
The InChIKey is YFVOKZGPRBAZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-5-7-13(8-6-9)12(4)17-14(16)10(2)11(3)15/h5-8,10,12H,1-4H3.
What are the key properties of 1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate?
1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate has a molecular weight of 234.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate is sourced from PubChem (CID 67302946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).