Sodium Dehydroacetate

C8H7NaO4 — CID 23721629

IUPACsodium 3-acetyl-6-methylpyran-3-ide-2,4-dione
SMILESCC1=CC(=O)[C-](C(=O)O1)C(=O)C.[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—
Rot. Bonds1

About Sodium Dehydroacetate

Sodium Dehydroacetate (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 Dehydroacetate
PubChem CID23721629
Molecular FormulaC8H7NaO4
Molecular Weight190.13 g/mol
Exact Mass190.02
IUPAC Namesodium 3-acetyl-6-methylpyran-3-ide-2,4-dione
SMILESCC1=CC(=O)[C-](C(=O)O1)C(=O)C.[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—
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity293

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 Dehydroacetate?
The IUPAC name of Sodium Dehydroacetate (CID 23721629) is sodium 3-acetyl-6-methylpyran-3-ide-2,4-dione.
What is the SMILES notation for Sodium Dehydroacetate?
The canonical SMILES for Sodium Dehydroacetate is CC1=CC(=O)[C-](C(=O)O1)C(=O)C.[Na+].
What is the InChIKey of Sodium Dehydroacetate?
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 Dehydroacetate?
Sodium Dehydroacetate has a molecular weight of 190.13 g/mol, XLogP of not available, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium Dehydroacetate is sourced from PubChem (CID 23721629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).