sodium 6-methyl-4-oxopyran-2-carboxylic acid

C7H6NaO4+ — CID 54604056

IUPACsodium 6-methyl-4-oxopyran-2-carboxylic acid
SMILESCc1cc(=O)cc(C(=O)O)o1.[Na+]
InChIInChI=1S/C7H6O4.Na/c1-4-2-5(8)3-6(11-4)7(9)10;/h2-3H,1H3,(H,9,10);/q;+1
InChIKeyWIQZFYYJLZPNBQ-UHFFFAOYSA-N
MW177.11 g/mol
LogP-2.35
Rot. Bonds1

About sodium 6-methyl-4-oxopyran-2-carboxylic acid

sodium 6-methyl-4-oxopyran-2-carboxylic acid (PubChem CID 54604056) has the molecular formula C7H6NaO4+ and a molecular weight of 177.11 g/mol. Its IUPAC name is sodium 6-methyl-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Namesodium 6-methyl-4-oxopyran-2-carboxylic acid
PubChem CID54604056
Molecular FormulaC7H6NaO4+
Molecular Weight177.11 g/mol
Exact Mass177.02
IUPAC Namesodium 6-methyl-4-oxopyran-2-carboxylic acid
SMILESCc1cc(=O)cc(C(=O)O)o1.[Na+]
InChIInChI=1S/C7H6O4.Na/c1-4-2-5(8)3-6(11-4)7(9)10;/h2-3H,1H3,(H,9,10);/q;+1
InChIKeyWIQZFYYJLZPNBQ-UHFFFAOYSA-N
XLogP-2.35
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 5-2.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 6-methyl-4-oxopyran-2-carboxylic acid?
The IUPAC name of sodium 6-methyl-4-oxopyran-2-carboxylic acid (CID 54604056) is sodium 6-methyl-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for sodium 6-methyl-4-oxopyran-2-carboxylic acid?
The canonical SMILES for sodium 6-methyl-4-oxopyran-2-carboxylic acid is Cc1cc(=O)cc(C(=O)O)o1.[Na+].
What is the InChIKey of sodium 6-methyl-4-oxopyran-2-carboxylic acid?
The InChIKey is WIQZFYYJLZPNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4.Na/c1-4-2-5(8)3-6(11-4)7(9)10;/h2-3H,1H3,(H,9,10);/q;+1.
What are the key properties of sodium 6-methyl-4-oxopyran-2-carboxylic acid?
sodium 6-methyl-4-oxopyran-2-carboxylic acid has a molecular weight of 177.11 g/mol, XLogP of -2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-methyl-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 54604056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).