ethyl 2-(2-methylphenyl)-3-oxopropanoate

C12H14O3 — CID 13330266

IUPACethyl 2-(2-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccccc1C
InChIInChI=1S/C12H14O3/c1-3-15-12(14)11(8-13)10-7-5-4-6-9(10)2/h4-8,11H,3H2,1-2H3
InChIKeyCPOJZEGWTNFGSR-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.84
Rot. Bonds4

About ethyl 2-(2-methylphenyl)-3-oxopropanoate

ethyl 2-(2-methylphenyl)-3-oxopropanoate (PubChem CID 13330266) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 2-(2-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(2-methylphenyl)-3-oxopropanoate
PubChem CID13330266
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 2-(2-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccccc1C
InChIInChI=1S/C12H14O3/c1-3-15-12(14)11(8-13)10-7-5-4-6-9(10)2/h4-8,11H,3H2,1-2H3
InChIKeyCPOJZEGWTNFGSR-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319
ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate
CID 21200441
ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
CID 21200432
ethyl 2-(2,3-dimethylphenyl)-2-fluoroacetate
CID 79366968
butyl 2-fluoro-2-(2-methylphenyl)acetate
CID 168864548
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
ethyl 2-(4-bromoanilino)-2-(2-methylphenyl)acetate
CID 60993848
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
diethyl 2-(2-fluorophenyl)propanedioate
CID 22325508
propyl (2S)-2-bromo-2-(2-methylphenyl)acetate
CID 101158902
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(2-methylphenyl)-3-oxopropanoate (CID 13330266) is ethyl 2-(2-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(2-methylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(2-methylphenyl)-3-oxopropanoate is CCOC(=O)C(C=O)c1ccccc1C.
What is the InChIKey of ethyl 2-(2-methylphenyl)-3-oxopropanoate?
The InChIKey is CPOJZEGWTNFGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-15-12(14)11(8-13)10-7-5-4-6-9(10)2/h4-8,11H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-methylphenyl)-3-oxopropanoate?
ethyl 2-(2-methylphenyl)-3-oxopropanoate has a molecular weight of 206.24 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 13330266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).