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

C8H9NaO5 — CID 23703987

IUPACsodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate
SMILESCC(=O)[c-]1c(=O)cc(C)oc1=O.O.[Na+]
InChIInChI=1S/C8H7O4.Na.H2O/c1-4-3-6(10)7(5(2)9)8(11)12-4;;/h3H,1-2H3;;1H2/q-1;+1;
InChIKeyAFIQQQWSAQPUQO-UHFFFAOYSA-N
MW208.14 g/mol
LogP-3.59
Rot. Bonds1

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

sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate (PubChem CID 23703987) has the molecular formula C8H9NaO5 and a molecular weight of 208.14 g/mol. Its IUPAC name is sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate.

Molecular Properties

Compound Namesodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate
PubChem CID23703987
Molecular FormulaC8H9NaO5
Molecular Weight208.14 g/mol
Exact Mass208.03
IUPAC Namesodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate
SMILESCC(=O)[c-]1c(=O)cc(C)oc1=O.O.[Na+]
InChIInChI=1S/C8H7O4.Na.H2O/c1-4-3-6(10)7(5(2)9)8(11)12-4;;/h3H,1-2H3;;1H2/q-1;+1;
InChIKeyAFIQQQWSAQPUQO-UHFFFAOYSA-N
XLogP-3.59
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 5-3.59
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;hydrate?
The IUPAC name of sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate (CID 23703987) is sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate.
What is the SMILES notation for sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate?
The canonical SMILES for sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate is CC(=O)[c-]1c(=O)cc(C)oc1=O.O.[Na+].
What is the InChIKey of sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate?
The InChIKey is AFIQQQWSAQPUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O4.Na.H2O/c1-4-3-6(10)7(5(2)9)8(11)12-4;;/h3H,1-2H3;;1H2/q-1;+1;.
What are the key properties of sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate?
sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione;hydrate has a molecular weight of 208.14 g/mol, XLogP of -3.59, 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;hydrate is sourced from PubChem (CID 23703987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).