5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid

C11H10O7 — CID 117388254

IUPAC5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid
SMILESCCOC(=O)C(=O)c1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C11H10O7/c1-2-18-11(17)9(14)5-3-6(10(15)16)8(13)4-7(5)12/h3-4,12-13H,2H2,1H3,(H,15,16)
InChIKeyVCKHFTVMNNIIEZ-UHFFFAOYSA-N
MW254.19 g/mol
LogP0.54
Rot. Bonds4

About 5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid

5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid (PubChem CID 117388254) has the molecular formula C11H10O7 and a molecular weight of 254.19 g/mol. Its IUPAC name is 5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid
PubChem CID117388254
Molecular FormulaC11H10O7
Molecular Weight254.19 g/mol
Exact Mass254.04
IUPAC Name5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid
SMILESCCOC(=O)C(=O)c1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C11H10O7/c1-2-18-11(17)9(14)5-3-6(10(15)16)8(13)4-7(5)12/h3-4,12-13H,2H2,1H3,(H,15,16)
InChIKeyVCKHFTVMNNIIEZ-UHFFFAOYSA-N
XLogP0.54
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
CID 117423954
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
ethyl 2-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 117378873
ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate
CID 117358575
ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
CID 117419327
ethyl 2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-oxoacetate
CID 117415024
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid
CID 117388275
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid?
The IUPAC name of 5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid (CID 117388254) is 5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid.
What is the SMILES notation for 5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid?
The canonical SMILES for 5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid is CCOC(=O)C(=O)c1cc(C(=O)O)c(O)cc1O.
What is the InChIKey of 5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid?
The InChIKey is VCKHFTVMNNIIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O7/c1-2-18-11(17)9(14)5-3-6(10(15)16)8(13)4-7(5)12/h3-4,12-13H,2H2,1H3,(H,15,16).
What are the key properties of 5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid?
5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid has a molecular weight of 254.19 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 117388254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).