5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid

C14H14O4 — CID 11184165

IUPAC5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid
SMILESCCc1cccc(C2(C)OC(C(=O)O)=CC2=O)c1
InChIInChI=1S/C14H14O4/c1-3-9-5-4-6-10(7-9)14(2)12(15)8-11(18-14)13(16)17/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyHUOYXUKHQBGESB-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.03
Rot. Bonds3

About 5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid

5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid (PubChem CID 11184165) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid
PubChem CID11184165
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid
SMILESCCc1cccc(C2(C)OC(C(=O)O)=CC2=O)c1
InChIInChI=1S/C14H14O4/c1-3-9-5-4-6-10(7-9)14(2)12(15)8-11(18-14)13(16)17/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyHUOYXUKHQBGESB-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The IUPAC name of 5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid (CID 11184165) is 5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid.
What is the SMILES notation for 5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The canonical SMILES for 5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid is CCc1cccc(C2(C)OC(C(=O)O)=CC2=O)c1.
What is the InChIKey of 5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
The InChIKey is HUOYXUKHQBGESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-3-9-5-4-6-10(7-9)14(2)12(15)8-11(18-14)13(16)17/h4-8H,3H2,1-2H3,(H,16,17).
What are the key properties of 5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid?
5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylphenyl)-5-methyl-4-oxofuran-2-carboxylic acid is sourced from PubChem (CID 11184165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).