4-ethyl-6-oxopyran-2-carboxylic acid

C8H8O4 — CID 14516694

IUPAC4-ethyl-6-oxopyran-2-carboxylic acid
SMILESCCc1cc(C(=O)O)oc(=O)c1
InChIInChI=1S/C8H8O4/c1-2-5-3-6(8(10)11)12-7(9)4-5/h3-4H,2H2,1H3,(H,10,11)
InChIKeyMLQUXOCAFOIUKM-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.90
Rot. Bonds2

About 4-ethyl-6-oxopyran-2-carboxylic acid

4-ethyl-6-oxopyran-2-carboxylic acid (PubChem CID 14516694) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 4-ethyl-6-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-6-oxopyran-2-carboxylic acid
PubChem CID14516694
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name4-ethyl-6-oxopyran-2-carboxylic acid
SMILESCCc1cc(C(=O)O)oc(=O)c1
InChIInChI=1S/C8H8O4/c1-2-5-3-6(8(10)11)12-7(9)4-5/h3-4H,2H2,1H3,(H,10,11)
InChIKeyMLQUXOCAFOIUKM-UHFFFAOYSA-N
XLogP0.90
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-oxopyran-2-carboxylic acid?
The IUPAC name of 4-ethyl-6-oxopyran-2-carboxylic acid (CID 14516694) is 4-ethyl-6-oxopyran-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-6-oxopyran-2-carboxylic acid?
The canonical SMILES for 4-ethyl-6-oxopyran-2-carboxylic acid is CCc1cc(C(=O)O)oc(=O)c1.
What is the InChIKey of 4-ethyl-6-oxopyran-2-carboxylic acid?
The InChIKey is MLQUXOCAFOIUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-2-5-3-6(8(10)11)12-7(9)4-5/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 4-ethyl-6-oxopyran-2-carboxylic acid?
4-ethyl-6-oxopyran-2-carboxylic acid has a molecular weight of 168.15 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-oxopyran-2-carboxylic acid is sourced from PubChem (CID 14516694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).