ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate

C11H12O4 — CID 10867503

IUPACethyl 3-(2-hydroxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccccc1O
InChIInChI=1S/C11H12O4/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6,12H,2,7H2,1H3
InChIKeyWCLHAVKCWQOVDT-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.53
Rot. Bonds4

About ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate

ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate (PubChem CID 10867503) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxyphenyl)-3-oxopropanoate
PubChem CID10867503
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Nameethyl 3-(2-hydroxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccccc1O
InChIInChI=1S/C11H12O4/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6,12H,2,7H2,1H3
InChIKeyWCLHAVKCWQOVDT-UHFFFAOYSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methylparaben
CID 7456
Propylparaben
CID 7175
Butylparaben
CID 7184
Methyl Salicylate
CID 4133
Ethylparaben
CID 8434
Benzyl Salicylate
CID 8363
Benzyl 4-Hydroxybenzoate
CID 7180
2-Ethylhexyl salicylate
CID 8364
2'-Hydroxyacetophenone
CID 8375
2,4-Dihydroxybenzoic Acid
CID 1491
Ethyl Salicylate
CID 8365
2',4',6'-Trihydroxyacetophenone
CID 68073

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate (CID 10867503) is ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccccc1O.
What is the InChIKey of ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate?
The InChIKey is WCLHAVKCWQOVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-2-15-11(14)7-10(13)8-5-3-4-6-9(8)12/h3-6,12H,2,7H2,1H3.
What are the key properties of ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate?
ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate has a molecular weight of 208.21 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 10867503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).