3-(2-ethoxyphenyl)-3-oxopropanoic acid

C11H12O4 — CID 170886850

IUPAC3-(2-ethoxyphenyl)-3-oxopropanoic acid
SMILESCCOc1ccccc1C(=O)CC(=O)O
InChIInChI=1S/C11H12O4/c1-2-15-10-6-4-3-5-8(10)9(12)7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyFJJNHBLITJZBCP-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.74
Rot. Bonds5

About 3-(2-ethoxyphenyl)-3-oxopropanoic acid

3-(2-ethoxyphenyl)-3-oxopropanoic acid (PubChem CID 170886850) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-3-oxopropanoic acid
PubChem CID170886850
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-(2-ethoxyphenyl)-3-oxopropanoic acid
SMILESCCOc1ccccc1C(=O)CC(=O)O
InChIInChI=1S/C11H12O4/c1-2-15-10-6-4-3-5-8(10)9(12)7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyFJJNHBLITJZBCP-UHFFFAOYSA-N
XLogP1.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.74
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

1-(2-ethoxyphenyl)pentane-1,3-dione
CID 28896176
3-(2-ethoxyphenyl)-3-oxopropanamide
CID 76851157
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
2-ethoxybenzoic acid;zinc
CID 172723273
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
2-[[2-[(2-ethoxybenzoyl)amino]acetyl]amino]acetic acid
CID 43387480
1-(2-ethoxyphenyl)-2-methylsulfonylethanone
CID 62784939
3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
CID 141323218
2-ethoxybenzenecarboperoxoic acid
CID 22314606
2-ethoxybenzoyl bromide
CID 19426336
3-[(2-ethoxybenzoyl)amino]propanoic acid
CID 665917
2-[[2-(2-ethoxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 62051399

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-3-oxopropanoic acid?
The IUPAC name of 3-(2-ethoxyphenyl)-3-oxopropanoic acid (CID 170886850) is 3-(2-ethoxyphenyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-ethoxyphenyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-ethoxyphenyl)-3-oxopropanoic acid is CCOc1ccccc1C(=O)CC(=O)O.
What is the InChIKey of 3-(2-ethoxyphenyl)-3-oxopropanoic acid?
The InChIKey is FJJNHBLITJZBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-2-15-10-6-4-3-5-8(10)9(12)7-11(13)14/h3-6H,2,7H2,1H3,(H,13,14).
What are the key properties of 3-(2-ethoxyphenyl)-3-oxopropanoic acid?
3-(2-ethoxyphenyl)-3-oxopropanoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-3-oxopropanoic acid is sourced from PubChem (CID 170886850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).