3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid

C7H6O5 — CID 83816179

IUPAC3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid
SMILESCc1cc(=O)c(O)c(C(=O)O)o1
InChIInChI=1S/C7H6O5/c1-3-2-4(8)5(9)6(12-3)7(10)11/h2,9H,1H3,(H,10,11)
InChIKeyIYJIUCSTNIURLO-UHFFFAOYSA-N
MW170.12 g/mol
LogP0.35
Rot. Bonds1

About 3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid

3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid (PubChem CID 83816179) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid
PubChem CID83816179
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid
SMILESCc1cc(=O)c(O)c(C(=O)O)o1
InChIInChI=1S/C7H6O5/c1-3-2-4(8)5(9)6(12-3)7(10)11/h2,9H,1H3,(H,10,11)
InChIKeyIYJIUCSTNIURLO-UHFFFAOYSA-N
XLogP0.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid?
The IUPAC name of 3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid (CID 83816179) is 3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid is Cc1cc(=O)c(O)c(C(=O)O)o1.
What is the InChIKey of 3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid?
The InChIKey is IYJIUCSTNIURLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c1-3-2-4(8)5(9)6(12-3)7(10)11/h2,9H,1H3,(H,10,11).
What are the key properties of 3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid?
3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid has a molecular weight of 170.12 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 83816179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).