ethyl 2-oxo-4-phenylbutanoate

C12H14O3 — CID 562087

IUPACethyl 2-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(=O)CCc1ccccc1
InChIInChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeySTPXIOGYOLJXMZ-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.75
Rot. Bonds5

About ethyl 2-oxo-4-phenylbutanoate

ethyl 2-oxo-4-phenylbutanoate (PubChem CID 562087) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-oxo-4-phenylbutanoate
PubChem CID562087
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 2-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(=O)CCc1ccccc1
InChIInChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeySTPXIOGYOLJXMZ-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 2-oxo-4-phenylbutanoate (CID 562087) is ethyl 2-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 2-oxo-4-phenylbutanoate is CCOC(=O)C(=O)CCc1ccccc1.
What is the InChIKey of ethyl 2-oxo-4-phenylbutanoate?
The InChIKey is STPXIOGYOLJXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2-oxo-4-phenylbutanoate?
ethyl 2-oxo-4-phenylbutanoate has a molecular weight of 206.24 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-phenylbutanoate is sourced from PubChem (CID 562087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).