sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione

C12H20NNaO3 — CID 23713043

IUPACsodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione
SMILESCCCCCCCCC1(C)OC(=O)[N-]C1=O.[Na+]
InChIInChI=1S/C12H21NO3.Na/c1-3-4-5-6-7-8-9-12(2)10(14)13-11(15)16-12;/h3-9H2,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyFEXLEYOXHRRAET-UHFFFAOYSA-M
MW249.29 g/mol
LogP0.55
Rot. Bonds7

About sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione

sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione (PubChem CID 23713043) has the molecular formula C12H20NNaO3 and a molecular weight of 249.29 g/mol. Its IUPAC name is sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione.

Molecular Properties

Compound Namesodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione
PubChem CID23713043
Molecular FormulaC12H20NNaO3
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Namesodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione
SMILESCCCCCCCCC1(C)OC(=O)[N-]C1=O.[Na+]
InChIInChI=1S/C12H21NO3.Na/c1-3-4-5-6-7-8-9-12(2)10(14)13-11(15)16-12;/h3-9H2,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyFEXLEYOXHRRAET-UHFFFAOYSA-M
XLogP0.55
TPSA57.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione?
The IUPAC name of sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione (CID 23713043) is sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione.
What is the SMILES notation for sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione?
The canonical SMILES for sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione is CCCCCCCCC1(C)OC(=O)[N-]C1=O.[Na+].
What is the InChIKey of sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione?
The InChIKey is FEXLEYOXHRRAET-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21NO3.Na/c1-3-4-5-6-7-8-9-12(2)10(14)13-11(15)16-12;/h3-9H2,1-2H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione?
sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione has a molecular weight of 249.29 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methyl-5-octyl-1,3-oxazolidin-3-ide-2,4-dione is sourced from PubChem (CID 23713043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).