ethyl 3-oxo-3-phenylpropanoate

C11H12O3 — CID 7170

IUPACethyl 3-oxo-3-phenylpropanoate
SMILESCCOC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyGKKZMYDNDDMXSE-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.82
Rot. Bonds4

About ethyl 3-oxo-3-phenylpropanoate

ethyl 3-oxo-3-phenylpropanoate (PubChem CID 7170) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is ethyl 3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-phenylpropanoate
PubChem CID7170
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Nameethyl 3-oxo-3-phenylpropanoate
SMILESCCOC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyGKKZMYDNDDMXSE-UHFFFAOYSA-N
XLogP1.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.82
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-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 3-oxo-3-phenylpropanoate (CID 7170) is ethyl 3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 3-oxo-3-phenylpropanoate is CCOC(=O)CC(=O)c1ccccc1.
What is the InChIKey of ethyl 3-oxo-3-phenylpropanoate?
The InChIKey is GKKZMYDNDDMXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 3-oxo-3-phenylpropanoate?
ethyl 3-oxo-3-phenylpropanoate has a molecular weight of 192.21 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-phenylpropanoate is sourced from PubChem (CID 7170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).