sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione

C8H7NaO4 — CID 23721629

IUPACsodium 3-acetyl-6-methylpyran-3-ide-2,4-dione
SMILESCC(=O)[c-]1c(=O)cc(C)oc1=O.[Na+]
InChIInChI=1S/C8H7O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3H,1-2H3;/q-1;+1
InChIKeyYIOCQGHBBNGBND-UHFFFAOYSA-N
MW190.13 g/mol
LogP-2.77
Rot. Bonds1

About sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione

sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione (PubChem CID 23721629) has the molecular formula C8H7NaO4 and a molecular weight of 190.13 g/mol. Its IUPAC name is sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione.

Molecular Properties

Compound Namesodium 3-acetyl-6-methylpyran-3-ide-2,4-dione
PubChem CID23721629
Molecular FormulaC8H7NaO4
Molecular Weight190.13 g/mol
Exact Mass190.02
IUPAC Namesodium 3-acetyl-6-methylpyran-3-ide-2,4-dione
SMILESCC(=O)[c-]1c(=O)cc(C)oc1=O.[Na+]
InChIInChI=1S/C8H7O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3H,1-2H3;/q-1;+1
InChIKeyYIOCQGHBBNGBND-UHFFFAOYSA-N
XLogP-2.77
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.13
LogP ≤ 5-2.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione?
The IUPAC name of sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione (CID 23721629) is sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione.
What is the SMILES notation for sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione?
The canonical SMILES for sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione is CC(=O)[c-]1c(=O)cc(C)oc1=O.[Na+].
What is the InChIKey of sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione?
The InChIKey is YIOCQGHBBNGBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3H,1-2H3;/q-1;+1.
What are the key properties of sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione?
sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione has a molecular weight of 190.13 g/mol, XLogP of -2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione is sourced from PubChem (CID 23721629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).