3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid

C11H12O5 — CID 140981315

IUPAC3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C11H12O5/c1-2-16-11(15)9(10(13)14)7-3-5-8(12)6-4-7/h3-6,9,12H,2H2,1H3,(H,13,14)
InChIKeyCQVCWUGDVVFQDR-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.12
Rot. Bonds4

About 3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid

3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid (PubChem CID 140981315) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
PubChem CID140981315
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C11H12O5/c1-2-16-11(15)9(10(13)14)7-3-5-8(12)6-4-7/h3-6,9,12H,2H2,1H3,(H,13,14)
InChIKeyCQVCWUGDVVFQDR-UHFFFAOYSA-N
XLogP1.12
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid
CID 86316243
ethyl 2-bromo-2-(4-hydroxyphenyl)acetate
CID 88979124
ethyl 2-fluoro-2-(4-hydroxyphenyl)acetate
CID 105451309
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
diethyl 2-[1-(4-hydroxyphenyl)ethyl]propanedioate
CID 10265664
ethyl (2S)-2-acetamido-2-(4-hydroxyphenyl)acetate
CID 93477748
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
CID 139263957
2-ethoxy-2-(4-hydroxyphenyl)acetic acid
CID 70349017
4-[[4-[bis(4-hydroxyphenyl)methyl]phenyl]-(4-hydroxyphenyl)methyl]phenol;ethyl acetate
CID 139176333

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid (CID 140981315) is 3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid is CCOC(=O)C(C(=O)O)c1ccc(O)cc1.
What is the InChIKey of 3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid?
The InChIKey is CQVCWUGDVVFQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-2-16-11(15)9(10(13)14)7-3-5-8(12)6-4-7/h3-6,9,12H,2H2,1H3,(H,13,14).
What are the key properties of 3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid?
3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 140981315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).