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

C12H14O3 — CID 2760277

IUPACethyl 3-(3-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cccc(C)c1
InChIInChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3
InChIKeyLLFKVNDSLHMEQC-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.13
Rot. Bonds4

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

ethyl 3-(3-methylphenyl)-3-oxopropanoate (PubChem CID 2760277) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 3-(3-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-methylphenyl)-3-oxopropanoate
PubChem CID2760277
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 3-(3-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cccc(C)c1
InChIInChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3
InChIKeyLLFKVNDSLHMEQC-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(3-methylphenyl)-3-oxopropanoate (CID 2760277) is ethyl 3-(3-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-methylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3-methylphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cccc(C)c1.
What is the InChIKey of ethyl 3-(3-methylphenyl)-3-oxopropanoate?
The InChIKey is LLFKVNDSLHMEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(3-methylphenyl)-3-oxopropanoate?
ethyl 3-(3-methylphenyl)-3-oxopropanoate has a molecular weight of 206.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 2760277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).