2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid

C9H12O4 — CID 593345

IUPAC2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid
SMILESCCC1(C)OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C9H12O4/c1-4-9(3)6(7(10)11)5(2)8(12)13-9/h4H2,1-3H3,(H,10,11)
InChIKeyAJZZDPVBYOLVSP-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.11
Rot. Bonds2

About 2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid

2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid (PubChem CID 593345) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid
PubChem CID593345
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid
SMILESCCC1(C)OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C9H12O4/c1-4-9(3)6(7(10)11)5(2)8(12)13-9/h4H2,1-3H3,(H,10,11)
InChIKeyAJZZDPVBYOLVSP-UHFFFAOYSA-N
XLogP1.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid?
The IUPAC name of 2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid (CID 593345) is 2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid?
The canonical SMILES for 2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid is CCC1(C)OC(=O)C(C)=C1C(=O)O.
What is the InChIKey of 2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid?
The InChIKey is AJZZDPVBYOLVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-9(3)6(7(10)11)5(2)8(12)13-9/h4H2,1-3H3,(H,10,11).
What are the key properties of 2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid?
2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4-dimethyl-5-oxofuran-3-carboxylic acid is sourced from PubChem (CID 593345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).