sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate

C10H16NNaO3 — CID 23686616

IUPACsodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate
SMILESCCCCCCC1(C)OC([O-])=NC1=O.[Na+]
InChIInChI=1S/C10H17NO3.Na/c1-3-4-5-6-7-10(2)8(12)11-9(13)14-10;/h3-7H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyBPALSJRJYDXLOS-UHFFFAOYSA-M
MW221.23 g/mol
LogP-2.01
Rot. Bonds5

About sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate

sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate (PubChem CID 23686616) has the molecular formula C10H16NNaO3 and a molecular weight of 221.23 g/mol. Its IUPAC name is sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate.

Molecular Properties

Compound Namesodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate
PubChem CID23686616
Molecular FormulaC10H16NNaO3
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Namesodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate
SMILESCCCCCCC1(C)OC([O-])=NC1=O.[Na+]
InChIInChI=1S/C10H17NO3.Na/c1-3-4-5-6-7-10(2)8(12)11-9(13)14-10;/h3-7H2,1-2H3,(H,11,12,13);/q;+1/p-1
InChIKeyBPALSJRJYDXLOS-UHFFFAOYSA-M
XLogP-2.01
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-2.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
2-amino-5-butyl-5-methyl-1,3-oxazol-4-one
CID 131091998
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
(5R)-3,4,5-trimethyl-5-pentylfuran-2-one
CID 102465810
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one
CID 139585859
5,5-diheptyl-4,4-dimethyloxolan-2-one
CID 10781290
sodium 5-ethyl-4-oxo-5-phenyl-1,3-oxazol-2-olate
CID 23686614
2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one
CID 56590259
5-hexyl-3,5-dimethylfuran-2-one
CID 11106283
2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
CID 139694646

Frequently Asked Questions

What is the IUPAC name of sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate?
The IUPAC name of sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate (CID 23686616) is sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate.
What is the SMILES notation for sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate?
The canonical SMILES for sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate is CCCCCCC1(C)OC([O-])=NC1=O.[Na+].
What is the InChIKey of sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate?
The InChIKey is BPALSJRJYDXLOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17NO3.Na/c1-3-4-5-6-7-10(2)8(12)11-9(13)14-10;/h3-7H2,1-2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate?
sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate has a molecular weight of 221.23 g/mol, XLogP of -2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-hexyl-5-methyl-4-oxo-1,3-oxazol-2-olate is sourced from PubChem (CID 23686616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).