sodium ethyl 2-methylpropanoate

C6H11NaO2 — CID 21400557

IUPACsodium ethyl 2-methylpropanoate
SMILESCCOC(=O)[C-](C)C.[Na+]
InChIInChI=1S/C6H11O2.Na/c1-4-8-6(7)5(2)3;/h4H2,1-3H3;/q-1;+1
InChIKeyLIQKSMSKZFPWQJ-UHFFFAOYSA-N
MW138.14 g/mol
LogP-1.83
Rot. Bonds2

About sodium ethyl 2-methylpropanoate

sodium ethyl 2-methylpropanoate (PubChem CID 21400557) has the molecular formula C6H11NaO2 and a molecular weight of 138.14 g/mol. Its IUPAC name is sodium ethyl 2-methylpropanoate.

Molecular Properties

Compound Namesodium ethyl 2-methylpropanoate
PubChem CID21400557
Molecular FormulaC6H11NaO2
Molecular Weight138.14 g/mol
Exact Mass138.07
IUPAC Namesodium ethyl 2-methylpropanoate
SMILESCCOC(=O)[C-](C)C.[Na+]
InChIInChI=1S/C6H11O2.Na/c1-4-8-6(7)5(2)3;/h4H2,1-3H3;/q-1;+1
InChIKeyLIQKSMSKZFPWQJ-UHFFFAOYSA-N
XLogP-1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 5-1.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium ethyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,2-difluoroacetate;tungsten(2+)
CID 21037782
sodium 3-O-tert-butyl 1-O-ethyl 2-methylpropanedioate
CID 23674805
sodium diethyl 2-acetamidopropanedioate
CID 11010044
bromozinc(1+);ethyl 2,2-difluoroacetate
CID 11196450
sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate
CID 4116880
sodium;ethyl acetate;iodide
CID 175319293
ethyl carbamate
CID 161409576
CID 175796855
CID 175796855
ethyl carbamate
CID 158786750
ethyl carbamate
CID 21202847
CID 159370772
CID 159370772
sodium;ethyl carbonochloridate;hydroxide
CID 159645066

Frequently Asked Questions

What is the IUPAC name of sodium ethyl 2-methylpropanoate?
The IUPAC name of sodium ethyl 2-methylpropanoate (CID 21400557) is sodium ethyl 2-methylpropanoate.
What is the SMILES notation for sodium ethyl 2-methylpropanoate?
The canonical SMILES for sodium ethyl 2-methylpropanoate is CCOC(=O)[C-](C)C.[Na+].
What is the InChIKey of sodium ethyl 2-methylpropanoate?
The InChIKey is LIQKSMSKZFPWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O2.Na/c1-4-8-6(7)5(2)3;/h4H2,1-3H3;/q-1;+1.
What are the key properties of sodium ethyl 2-methylpropanoate?
sodium ethyl 2-methylpropanoate has a molecular weight of 138.14 g/mol, XLogP of -1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethyl 2-methylpropanoate is sourced from PubChem (CID 21400557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).