ethyl 2-(4-acetylphenyl)-3-oxobutanoate

C14H16O4 — CID 16663890

IUPACethyl 2-(4-acetylphenyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H16O4/c1-4-18-14(17)13(10(3)16)12-7-5-11(6-8-12)9(2)15/h5-8,13H,4H2,1-3H3
InChIKeyODZJUMTVOHMCCE-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.12
Rot. Bonds5

About ethyl 2-(4-acetylphenyl)-3-oxobutanoate

ethyl 2-(4-acetylphenyl)-3-oxobutanoate (PubChem CID 16663890) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2-(4-acetylphenyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-acetylphenyl)-3-oxobutanoate
PubChem CID16663890
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameethyl 2-(4-acetylphenyl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H16O4/c1-4-18-14(17)13(10(3)16)12-7-5-11(6-8-12)9(2)15/h5-8,13H,4H2,1-3H3
InChIKeyODZJUMTVOHMCCE-UHFFFAOYSA-N
XLogP2.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl benzoylacetate
CID 7170
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2-benzylpropanedioate
CID 69090
Ethyl benzoylformate
CID 15349
Diethyl phenylmalonate
CID 66514
Ethanone, 2-(acetyloxy)-1-phenyl-
CID 222851
Ibuprofen methyl ester
CID 109101
Ethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 292637
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Methyl 2-(3-benzoylphenyl)propanoate
CID 529083
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetylphenyl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(4-acetylphenyl)-3-oxobutanoate (CID 16663890) is ethyl 2-(4-acetylphenyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(4-acetylphenyl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(4-acetylphenyl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl 2-(4-acetylphenyl)-3-oxobutanoate?
The InChIKey is ODZJUMTVOHMCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-18-14(17)13(10(3)16)12-7-5-11(6-8-12)9(2)15/h5-8,13H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-acetylphenyl)-3-oxobutanoate?
ethyl 2-(4-acetylphenyl)-3-oxobutanoate has a molecular weight of 248.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetylphenyl)-3-oxobutanoate is sourced from PubChem (CID 16663890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).