3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid

C7H8O5 — CID 57346334

IUPAC3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid
SMILESCC1(C(=O)O)OC=CC(=O)C1O
InChIInChI=1S/C7H8O5/c1-7(6(10)11)5(9)4(8)2-3-12-7/h2-3,5,9H,1H3,(H,10,11)
InChIKeyPLXVBTZEBFDNCF-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.70
Rot. Bonds1

About 3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid

3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid (PubChem CID 57346334) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid
PubChem CID57346334
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid
SMILESCC1(C(=O)O)OC=CC(=O)C1O
InChIInChI=1S/C7H8O5/c1-7(6(10)11)5(9)4(8)2-3-12-7/h2-3,5,9H,1H3,(H,10,11)
InChIKeyPLXVBTZEBFDNCF-UHFFFAOYSA-N
XLogP-0.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid?
The IUPAC name of 3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid (CID 57346334) is 3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid is CC1(C(=O)O)OC=CC(=O)C1O.
What is the InChIKey of 3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid?
The InChIKey is PLXVBTZEBFDNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-7(6(10)11)5(9)4(8)2-3-12-7/h2-3,5,9H,1H3,(H,10,11).
What are the key properties of 3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid?
3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid has a molecular weight of 172.14 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-4-oxo-3H-pyran-2-carboxylic acid is sourced from PubChem (CID 57346334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).