sodium 3-chloro-2,2-dimethylpropanoate

C5H8ClNaO2 — CID 23670066

IUPACsodium 3-chloro-2,2-dimethylpropanoate
SMILESCC(C)(CCl)C(=O)[O-].[Na+]
InChIInChI=1S/C5H9ClO2.Na/c1-5(2,3-6)4(7)8;/h3H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyIORIHHGEWCKEAU-UHFFFAOYSA-M
MW158.56 g/mol
LogP-2.99
Rot. Bonds2

About sodium 3-chloro-2,2-dimethylpropanoate

sodium 3-chloro-2,2-dimethylpropanoate (PubChem CID 23670066) has the molecular formula C5H8ClNaO2 and a molecular weight of 158.56 g/mol. Its IUPAC name is sodium 3-chloro-2,2-dimethylpropanoate.

Molecular Properties

Compound Namesodium 3-chloro-2,2-dimethylpropanoate
PubChem CID23670066
Molecular FormulaC5H8ClNaO2
Molecular Weight158.56 g/mol
Exact Mass158.01
IUPAC Namesodium 3-chloro-2,2-dimethylpropanoate
SMILESCC(C)(CCl)C(=O)[O-].[Na+]
InChIInChI=1S/C5H9ClO2.Na/c1-5(2,3-6)4(7)8;/h3H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyIORIHHGEWCKEAU-UHFFFAOYSA-M
XLogP-2.99
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.56
LogP ≤ 5-2.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-chloro-2,2-dimethylpropanoate?
The IUPAC name of sodium 3-chloro-2,2-dimethylpropanoate (CID 23670066) is sodium 3-chloro-2,2-dimethylpropanoate.
What is the SMILES notation for sodium 3-chloro-2,2-dimethylpropanoate?
The canonical SMILES for sodium 3-chloro-2,2-dimethylpropanoate is CC(C)(CCl)C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-chloro-2,2-dimethylpropanoate?
The InChIKey is IORIHHGEWCKEAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9ClO2.Na/c1-5(2,3-6)4(7)8;/h3H2,1-2H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 3-chloro-2,2-dimethylpropanoate?
sodium 3-chloro-2,2-dimethylpropanoate has a molecular weight of 158.56 g/mol, XLogP of -2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-2,2-dimethylpropanoate is sourced from PubChem (CID 23670066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).