5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid

C12H12O7 — CID 117423954

IUPAC5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
SMILESCCOC(=O)C(=O)c1cc(C(=O)O)c(O)cc1OC
InChIInChI=1S/C12H12O7/c1-3-19-12(17)10(14)7-4-6(11(15)16)8(13)5-9(7)18-2/h4-5,13H,3H2,1-2H3,(H,15,16)
InChIKeyJYCKELZCNJXVKY-UHFFFAOYSA-N
MW268.22 g/mol
LogP0.84
Rot. Bonds5

About 5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid

5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid (PubChem CID 117423954) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is 5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
PubChem CID117423954
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Name5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
SMILESCCOC(=O)C(=O)c1cc(C(=O)O)c(O)cc1OC
InChIInChI=1S/C12H12O7/c1-3-19-12(17)10(14)7-4-6(11(15)16)8(13)5-9(7)18-2/h4-5,13H,3H2,1-2H3,(H,15,16)
InChIKeyJYCKELZCNJXVKY-UHFFFAOYSA-N
XLogP0.84
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.84
H-Bond Donors ≤ 52
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)-2,4-dihydroxybenzoic acid
CID 117388254
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
ethyl 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 95470469
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293
ethyl 2-(2,6-dimethoxyphenyl)-2-oxoacetate
CID 22560922
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
5-(1-amino-2-hydroxyethyl)-2-hydroxy-4-methoxybenzoic acid
CID 117326312
ethyl 2-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104
ethyl 2-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate
CID 117419486

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid?
The IUPAC name of 5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid (CID 117423954) is 5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid?
The canonical SMILES for 5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid is CCOC(=O)C(=O)c1cc(C(=O)O)c(O)cc1OC.
What is the InChIKey of 5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid?
The InChIKey is JYCKELZCNJXVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O7/c1-3-19-12(17)10(14)7-4-6(11(15)16)8(13)5-9(7)18-2/h4-5,13H,3H2,1-2H3,(H,15,16).
What are the key properties of 5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid?
5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid has a molecular weight of 268.22 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 117423954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).