sodium 2-cyclopropyl-2-oxoacetate

C5H5NaO3 — CID 140749850

IUPACsodium 2-cyclopropyl-2-oxoacetate
SMILESO=C([O-])C(=O)C1CC1.[Na+]
InChIInChI=1S/C5H6O3.Na/c6-4(5(7)8)3-1-2-3;/h3H,1-2H2,(H,7,8);/q;+1/p-1
InChIKeyUVPTVRBUKOUNSS-UHFFFAOYSA-M
MW136.08 g/mol
LogP-4.28
Rot. Bonds2

About sodium 2-cyclopropyl-2-oxoacetate

sodium 2-cyclopropyl-2-oxoacetate (PubChem CID 140749850) has the molecular formula C5H5NaO3 and a molecular weight of 136.08 g/mol. Its IUPAC name is sodium 2-cyclopropyl-2-oxoacetate.

Molecular Properties

Compound Namesodium 2-cyclopropyl-2-oxoacetate
PubChem CID140749850
Molecular FormulaC5H5NaO3
Molecular Weight136.08 g/mol
Exact Mass136.01
IUPAC Namesodium 2-cyclopropyl-2-oxoacetate
SMILESO=C([O-])C(=O)C1CC1.[Na+]
InChIInChI=1S/C5H6O3.Na/c6-4(5(7)8)3-1-2-3;/h3H,1-2H2,(H,7,8);/q;+1/p-1
InChIKeyUVPTVRBUKOUNSS-UHFFFAOYSA-M
XLogP-4.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.08
LogP ≤ 5-4.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2-cyclopropyl-2-oxoacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-cyclopropyl-2-oxoacetate?
The IUPAC name of sodium 2-cyclopropyl-2-oxoacetate (CID 140749850) is sodium 2-cyclopropyl-2-oxoacetate.
What is the SMILES notation for sodium 2-cyclopropyl-2-oxoacetate?
The canonical SMILES for sodium 2-cyclopropyl-2-oxoacetate is O=C([O-])C(=O)C1CC1.[Na+].
What is the InChIKey of sodium 2-cyclopropyl-2-oxoacetate?
The InChIKey is UVPTVRBUKOUNSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6O3.Na/c6-4(5(7)8)3-1-2-3;/h3H,1-2H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2-cyclopropyl-2-oxoacetate?
sodium 2-cyclopropyl-2-oxoacetate has a molecular weight of 136.08 g/mol, XLogP of -4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-cyclopropyl-2-oxoacetate is sourced from PubChem (CID 140749850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).