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

C8H7NaO4 — CID 23681141

IUPACsodium 3-acetyl-6-methyl-2-oxopyran-4-olate
SMILESCC(=O)c1c([O-])cc(C)oc1=O.[Na+]
InChIInChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
InChIKeyZPNRBQVNNIDJHX-UHFFFAOYSA-M
MW190.13 g/mol
LogP-2.77
Rot. Bonds1

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

sodium 3-acetyl-6-methyl-2-oxopyran-4-olate (PubChem CID 23681141) has the molecular formula C8H7NaO4 and a molecular weight of 190.13 g/mol. Its IUPAC name is sodium 3-acetyl-6-methyl-2-oxopyran-4-olate.

Molecular Properties

Compound Namesodium 3-acetyl-6-methyl-2-oxopyran-4-olate
PubChem CID23681141
Molecular FormulaC8H7NaO4
Molecular Weight190.13 g/mol
Exact Mass190.02
IUPAC Namesodium 3-acetyl-6-methyl-2-oxopyran-4-olate
SMILESCC(=O)c1c([O-])cc(C)oc1=O.[Na+]
InChIInChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
InChIKeyZPNRBQVNNIDJHX-UHFFFAOYSA-M
XLogP-2.77
TPSA70.34 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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-acetyl-6-methyl-2-oxopyran-4-olate?
The IUPAC name of sodium 3-acetyl-6-methyl-2-oxopyran-4-olate (CID 23681141) is sodium 3-acetyl-6-methyl-2-oxopyran-4-olate.
What is the SMILES notation for sodium 3-acetyl-6-methyl-2-oxopyran-4-olate?
The canonical SMILES for sodium 3-acetyl-6-methyl-2-oxopyran-4-olate is CC(=O)c1c([O-])cc(C)oc1=O.[Na+].
What is the InChIKey of sodium 3-acetyl-6-methyl-2-oxopyran-4-olate?
The InChIKey is ZPNRBQVNNIDJHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1.
What are the key properties of sodium 3-acetyl-6-methyl-2-oxopyran-4-olate?
sodium 3-acetyl-6-methyl-2-oxopyran-4-olate 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-methyl-2-oxopyran-4-olate is sourced from PubChem (CID 23681141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).