2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid

C11H12O6 — CID 54721418

IUPAC2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid
SMILESCCC(=O)c1c(O)c(C(=O)O)c(CC)oc1=O
InChIInChI=1S/C11H12O6/c1-3-5(12)7-9(13)8(10(14)15)6(4-2)17-11(7)16/h13H,3-4H2,1-2H3,(H,14,15)
InChIKeyPYKVKQBNOOBZJB-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.20
Rot. Bonds4

About 2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid

2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid (PubChem CID 54721418) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid
PubChem CID54721418
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid
SMILESCCC(=O)c1c(O)c(C(=O)O)c(CC)oc1=O
InChIInChI=1S/C11H12O6/c1-3-5(12)7-9(13)8(10(14)15)6(4-2)17-11(7)16/h13H,3-4H2,1-2H3,(H,14,15)
InChIKeyPYKVKQBNOOBZJB-UHFFFAOYSA-N
XLogP1.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid?
The IUPAC name of 2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid (CID 54721418) is 2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid?
The canonical SMILES for 2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid is CCC(=O)c1c(O)c(C(=O)O)c(CC)oc1=O.
What is the InChIKey of 2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid?
The InChIKey is PYKVKQBNOOBZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-3-5(12)7-9(13)8(10(14)15)6(4-2)17-11(7)16/h13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid?
2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid has a molecular weight of 240.21 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-hydroxy-6-oxo-5-propanoylpyran-3-carboxylic acid is sourced from PubChem (CID 54721418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).