3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride

C11H13ClO4 — CID 70417854

IUPAC3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
SMILESCCOC(=O)C(C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C11H12O4.ClH/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8;/h3-7,9H,2H2,1H3,(H,12,13);1H
InChIKeySARWVOSPNKRNQB-UHFFFAOYSA-N
MW244.67 g/mol
LogP1.84
Rot. Bonds4

About 3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride

3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride (PubChem CID 70417854) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
PubChem CID70417854
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
SMILESCCOC(=O)C(C(=O)O)c1ccccc1.Cl
InChIInChI=1S/C11H12O4.ClH/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8;/h3-7,9H,2H2,1H3,(H,12,13);1H
InChIKeySARWVOSPNKRNQB-UHFFFAOYSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 140981315
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate
CID 10775444
diethyl 3-oxo-2-phenylpentanedioate
CID 22022915
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
ethyl 3-anilino-3-oxo-2-phenylpropanoate
CID 10062364
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride?
The IUPAC name of 3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride (CID 70417854) is 3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for 3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride?
The canonical SMILES for 3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride is CCOC(=O)C(C(=O)O)c1ccccc1.Cl.
What is the InChIKey of 3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride?
The InChIKey is SARWVOSPNKRNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.ClH/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8;/h3-7,9H,2H2,1H3,(H,12,13);1H.
What are the key properties of 3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride?
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride has a molecular weight of 244.67 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 70417854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).