sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate

C8H9NaO5 — CID 23692662

IUPACsodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate
SMILESCC(=O)c1c([O-])cc(C)oc1=O.O.[Na+]
InChIInChI=1S/C8H8O4.Na.H2O/c1-4-3-6(10)7(5(2)9)8(11)12-4;;/h3,10H,1-2H3;;1H2/q;+1;/p-1
InChIKeyXBTXRILZQWUAPE-UHFFFAOYSA-M
MW208.14 g/mol
LogP-3.60
Rot. Bonds1

About sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate

sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate (PubChem CID 23692662) has the molecular formula C8H9NaO5 and a molecular weight of 208.14 g/mol. Its IUPAC name is sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate.

Molecular Properties

Compound Namesodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate
PubChem CID23692662
Molecular FormulaC8H9NaO5
Molecular Weight208.14 g/mol
Exact Mass208.03
IUPAC Namesodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate
SMILESCC(=O)c1c([O-])cc(C)oc1=O.O.[Na+]
InChIInChI=1S/C8H8O4.Na.H2O/c1-4-3-6(10)7(5(2)9)8(11)12-4;;/h3,10H,1-2H3;;1H2/q;+1;/p-1
InChIKeyXBTXRILZQWUAPE-UHFFFAOYSA-M
XLogP-3.60
TPSA101.84 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 ≤ 5-3.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate?
The IUPAC name of sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate (CID 23692662) is sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate.
What is the SMILES notation for sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate?
The canonical SMILES for sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate is CC(=O)c1c([O-])cc(C)oc1=O.O.[Na+].
What is the InChIKey of sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate?
The InChIKey is XBTXRILZQWUAPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O4.Na.H2O/c1-4-3-6(10)7(5(2)9)8(11)12-4;;/h3,10H,1-2H3;;1H2/q;+1;/p-1.
What are the key properties of sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate?
sodium;3-acetyl-6-methyl-2-oxopyran-4-olate;hydrate has a molecular weight of 208.14 g/mol, XLogP of -3.60, 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-methyl-2-oxopyran-4-olate;hydrate is sourced from PubChem (CID 23692662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).