sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate

C9H14NNaO3 — CID 138400847

IUPACsodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate
SMILESCC(C)(C)CC1(C)OC(=O)N=C1[O-].[Na+]
InChIInChI=1S/C9H15NO3.Na/c1-8(2,3)5-9(4)6(11)10-7(12)13-9;/h5H2,1-4H3,(H,10,11,12);/q;+1/p-1
InChIKeyKDIPZICLLKEZHS-UHFFFAOYSA-M
MW207.20 g/mol
LogP-1.91
Rot. Bonds1

About sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate

sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate (PubChem CID 138400847) has the molecular formula C9H14NNaO3 and a molecular weight of 207.20 g/mol. Its IUPAC name is sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate.

Molecular Properties

Compound Namesodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate
PubChem CID138400847
Molecular FormulaC9H14NNaO3
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC Namesodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate
SMILESCC(C)(C)CC1(C)OC(=O)N=C1[O-].[Na+]
InChIInChI=1S/C9H15NO3.Na/c1-8(2,3)5-9(4)6(11)10-7(12)13-9;/h5H2,1-4H3,(H,10,11,12);/q;+1/p-1
InChIKeyKDIPZICLLKEZHS-UHFFFAOYSA-M
XLogP-1.91
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 5-1.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate?
The IUPAC name of sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate (CID 138400847) is sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate.
What is the SMILES notation for sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate?
The canonical SMILES for sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate is CC(C)(C)CC1(C)OC(=O)N=C1[O-].[Na+].
What is the InChIKey of sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate?
The InChIKey is KDIPZICLLKEZHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO3.Na/c1-8(2,3)5-9(4)6(11)10-7(12)13-9;/h5H2,1-4H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate?
sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate has a molecular weight of 207.20 g/mol, XLogP of -1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate is sourced from PubChem (CID 138400847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).