sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate

C9H14NNaO3 — CID 23686635

IUPACsodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate
SMILESCC(C)C1(C(C)C)OC([O-])=NC1=O.[Na+]
InChIInChI=1S/C9H15NO3.Na/c1-5(2)9(6(3)4)7(11)10-8(12)13-9;/h5-6H,1-4H3,(H,10,11,12);/q;+1/p-1
InChIKeyPYXMJLIOYCSYEO-UHFFFAOYSA-M
MW207.20 g/mol
LogP-2.69
Rot. Bonds2

About sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate

sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate (PubChem CID 23686635) has the molecular formula C9H14NNaO3 and a molecular weight of 207.20 g/mol. Its IUPAC name is sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate.

Molecular Properties

Compound Namesodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate
PubChem CID23686635
Molecular FormulaC9H14NNaO3
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC Namesodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate
SMILESCC(C)C1(C(C)C)OC([O-])=NC1=O.[Na+]
InChIInChI=1S/C9H15NO3.Na/c1-5(2)9(6(3)4)7(11)10-8(12)13-9;/h5-6H,1-4H3,(H,10,11,12);/q;+1/p-1
InChIKeyPYXMJLIOYCSYEO-UHFFFAOYSA-M
XLogP-2.69
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 5-2.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate
CID 23686616
sodium 5-ethyl-4-oxo-5-phenyl-1,3-oxazol-2-olate
CID 23686614
sodium 5-(2,2-dimethylpropyl)-5-methyl-2-oxo-1,3-oxazol-4-olate
CID 138400847
sodium 5-butyl-4,6-dioxo-5-propan-2-yl-1H-pyrimidin-2-olate
CID 23703922
(5R)-2,5-diphenyl-5-propan-2-yl-1,3-oxazol-4-one
CID 171341368
disodium;5-butan-2-yl-5-ethyl-6-oxo-2-sulfidopyrimidin-4-olate
CID 18365530
4,4,5,5,6,6-hexa(propan-2-yl)-1,3-dioxan-2-one
CID 164934214
sodium 5-ethyl-1-methyl-6-oxo-5-propan-2-yl-2-sulfanylidenepyrimidin-4-olate
CID 23703800
sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
2-amino-5-methyl-5-propan-2-yl-1,3-thiazol-4-one
CID 89359026
2-methyl-5-methylidene-2-propan-2-yl-1,3-dioxane-4,6-dione
CID 139694656
sodium 1,4-dimethyl-6,10-dioxo-3-propan-2-yl-7,9-diazaspiro[4.5]dec-8-en-8-olate
CID 23686605

Frequently Asked Questions

What is the IUPAC name of sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate?
The IUPAC name of sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate (CID 23686635) is sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate.
What is the SMILES notation for sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate?
The canonical SMILES for sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate is CC(C)C1(C(C)C)OC([O-])=NC1=O.[Na+].
What is the InChIKey of sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate?
The InChIKey is PYXMJLIOYCSYEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO3.Na/c1-5(2)9(6(3)4)7(11)10-8(12)13-9;/h5-6H,1-4H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate?
sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate has a molecular weight of 207.20 g/mol, XLogP of -2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-oxo-5,5-di(propan-2-yl)-1,3-oxazol-2-olate is sourced from PubChem (CID 23686635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).