sodium 2-benzoylbutanoate

C11H11NaO3 — CID 67926417

IUPACsodium 2-benzoylbutanoate
SMILESCCC(C(=O)[O-])C(=O)c1ccccc1.[Na+]
InChIInChI=1S/C11H12O3.Na/c1-2-9(11(13)14)10(12)8-6-4-3-5-7-8;/h3-7,9H,2H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyMSOVEWBWGNEWAC-UHFFFAOYSA-M
MW214.20 g/mol
LogP-2.35
Rot. Bonds4

About sodium 2-benzoylbutanoate

sodium 2-benzoylbutanoate (PubChem CID 67926417) has the molecular formula C11H11NaO3 and a molecular weight of 214.20 g/mol. Its IUPAC name is sodium 2-benzoylbutanoate.

Molecular Properties

Compound Namesodium 2-benzoylbutanoate
PubChem CID67926417
Molecular FormulaC11H11NaO3
Molecular Weight214.20 g/mol
Exact Mass214.06
IUPAC Namesodium 2-benzoylbutanoate
SMILESCCC(C(=O)[O-])C(=O)c1ccccc1.[Na+]
InChIInChI=1S/C11H12O3.Na/c1-2-9(11(13)14)10(12)8-6-4-3-5-7-8;/h3-7,9H,2H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyMSOVEWBWGNEWAC-UHFFFAOYSA-M
XLogP-2.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 5-2.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

aluminum tris(2-benzoylbutanoate)
CID 157191981
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
azanium;ethanol;benzoate
CID 158099559
dialuminum;tris(2-ethyl-3-oxobutanoate);tris(oxido(triphenyl)silane)
CID 19099053
disodium;2-benzylpropanedioate
CID 141289309
2-(pyridine-4-carbonyl)butanoic acid
CID 53419303
2,3-dichloro-1-phenylpentan-1-one
CID 140666488
(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
2-(benzhydrylideneamino)butanoate
CID 23167400

Frequently Asked Questions

What is the IUPAC name of sodium 2-benzoylbutanoate?
The IUPAC name of sodium 2-benzoylbutanoate (CID 67926417) is sodium 2-benzoylbutanoate.
What is the SMILES notation for sodium 2-benzoylbutanoate?
The canonical SMILES for sodium 2-benzoylbutanoate is CCC(C(=O)[O-])C(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium 2-benzoylbutanoate?
The InChIKey is MSOVEWBWGNEWAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O3.Na/c1-2-9(11(13)14)10(12)8-6-4-3-5-7-8;/h3-7,9H,2H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-benzoylbutanoate?
sodium 2-benzoylbutanoate has a molecular weight of 214.20 g/mol, XLogP of -2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-benzoylbutanoate is sourced from PubChem (CID 67926417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).