lithium;potassium;2-benzyl-2-ethylpropanedioate

C12H12KLiO4 — CID 139411441

IUPAClithium;potassium;2-benzyl-2-ethylpropanedioate
SMILESCCC(Cc1ccccc1)(C(=O)[O-])C(=O)[O-].[K+].[Li+]
InChIInChI=1S/C12H14O4.K.Li/c1-2-12(10(13)14,11(15)16)8-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyRUVHVVAWHCQKHT-UHFFFAOYSA-L
MW266.26 g/mol
LogP-6.87
Rot. Bonds5

About lithium;potassium;2-benzyl-2-ethylpropanedioate

lithium;potassium;2-benzyl-2-ethylpropanedioate (PubChem CID 139411441) has the molecular formula C12H12KLiO4 and a molecular weight of 266.26 g/mol. Its IUPAC name is lithium;potassium;2-benzyl-2-ethylpropanedioate.

Molecular Properties

Compound Namelithium;potassium;2-benzyl-2-ethylpropanedioate
PubChem CID139411441
Molecular FormulaC12H12KLiO4
Molecular Weight266.26 g/mol
Exact Mass266.05
IUPAC Namelithium;potassium;2-benzyl-2-ethylpropanedioate
SMILESCCC(Cc1ccccc1)(C(=O)[O-])C(=O)[O-].[K+].[Li+]
InChIInChI=1S/C12H14O4.K.Li/c1-2-12(10(13)14,11(15)16)8-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyRUVHVVAWHCQKHT-UHFFFAOYSA-L
XLogP-6.87
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-6.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
2-benzyl-2-methylbutanoate
CID 53446573
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
2,2-diethylpropanedioate;bis(diphenyliodanium)
CID 87066824
dipotassium;2-benzyl-2-tert-butylpropanedioate
CID 139412006
2-benzyl-2-ethyl-3-oxohexanoic acid
CID 154135206
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
(2R)-2-azaniumyl-2-benzyl-3-hydroxypropanoate
CID 7167573
2-benzyl-2-hydroxybutanoic acid
CID 22013212
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289331
2-benzyl-2-propylpropanediamide
CID 131715569

Frequently Asked Questions

What is the IUPAC name of lithium;potassium;2-benzyl-2-ethylpropanedioate?
The IUPAC name of lithium;potassium;2-benzyl-2-ethylpropanedioate (CID 139411441) is lithium;potassium;2-benzyl-2-ethylpropanedioate.
What is the SMILES notation for lithium;potassium;2-benzyl-2-ethylpropanedioate?
The canonical SMILES for lithium;potassium;2-benzyl-2-ethylpropanedioate is CCC(Cc1ccccc1)(C(=O)[O-])C(=O)[O-].[K+].[Li+].
What is the InChIKey of lithium;potassium;2-benzyl-2-ethylpropanedioate?
The InChIKey is RUVHVVAWHCQKHT-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14O4.K.Li/c1-2-12(10(13)14,11(15)16)8-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of lithium;potassium;2-benzyl-2-ethylpropanedioate?
lithium;potassium;2-benzyl-2-ethylpropanedioate has a molecular weight of 266.26 g/mol, XLogP of -6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;potassium;2-benzyl-2-ethylpropanedioate is sourced from PubChem (CID 139411441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).