5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid

C9H12O4 — CID 59888116

IUPAC5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid
SMILESCCC1(C)C=C(C(=O)O)COC1=O
InChIInChI=1S/C9H12O4/c1-3-9(2)4-6(7(10)11)5-13-8(9)12/h4H,3,5H2,1-2H3,(H,10,11)
InChIKeyWFIBSKVKKGZGED-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.97
Rot. Bonds2

About 5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid

5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid (PubChem CID 59888116) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid
PubChem CID59888116
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid
SMILESCCC1(C)C=C(C(=O)O)COC1=O
InChIInChI=1S/C9H12O4/c1-3-9(2)4-6(7(10)11)5-13-8(9)12/h4H,3,5H2,1-2H3,(H,10,11)
InChIKeyWFIBSKVKKGZGED-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid?
The IUPAC name of 5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid (CID 59888116) is 5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid?
The canonical SMILES for 5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid is CCC1(C)C=C(C(=O)O)COC1=O.
What is the InChIKey of 5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid?
The InChIKey is WFIBSKVKKGZGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-9(2)4-6(7(10)11)5-13-8(9)12/h4H,3,5H2,1-2H3,(H,10,11).
What are the key properties of 5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid?
5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid is sourced from PubChem (CID 59888116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).