ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate

C13H15ClO3 — CID 22664966

IUPACethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H15ClO3/c1-4-17-12(16)13(2,3)11(15)9-7-5-6-8-10(9)14/h5-8H,4H2,1-3H3
InChIKeyZAWLJUXRNXZTIJ-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.11
Rot. Bonds4

About ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate

ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate (PubChem CID 22664966) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
PubChem CID22664966
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H15ClO3/c1-4-17-12(16)13(2,3)11(15)9-7-5-6-8-10(9)14/h5-8H,4H2,1-3H3
InChIKeyZAWLJUXRNXZTIJ-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate (CID 22664966) is ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate is CCOC(=O)C(C)(C)C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate?
The InChIKey is ZAWLJUXRNXZTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-4-17-12(16)13(2,3)11(15)9-7-5-6-8-10(9)14/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate?
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate has a molecular weight of 254.71 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 22664966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).