sodium 2-chloro-2-ethoxybutanoate

C6H10ClNaO3 — CID 23717816

IUPACsodium 2-chloro-2-ethoxybutanoate
SMILESCCOC(Cl)(CC)C(=O)[O-].[Na+]
InChIInChI=1S/C6H11ClO3.Na/c1-3-6(7,5(8)9)10-4-2;/h3-4H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyIXKMJUYMMZEACO-UHFFFAOYSA-M
MW188.59 g/mol
LogP-2.88
Rot. Bonds4

About sodium 2-chloro-2-ethoxybutanoate

sodium 2-chloro-2-ethoxybutanoate (PubChem CID 23717816) has the molecular formula C6H10ClNaO3 and a molecular weight of 188.59 g/mol. Its IUPAC name is sodium 2-chloro-2-ethoxybutanoate.

Molecular Properties

Compound Namesodium 2-chloro-2-ethoxybutanoate
PubChem CID23717816
Molecular FormulaC6H10ClNaO3
Molecular Weight188.59 g/mol
Exact Mass188.02
IUPAC Namesodium 2-chloro-2-ethoxybutanoate
SMILESCCOC(Cl)(CC)C(=O)[O-].[Na+]
InChIInChI=1S/C6H11ClO3.Na/c1-3-6(7,5(8)9)10-4-2;/h3-4H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyIXKMJUYMMZEACO-UHFFFAOYSA-M
XLogP-2.88
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.59
LogP ≤ 5-2.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-chloro-2-ethoxybutanoate?
The IUPAC name of sodium 2-chloro-2-ethoxybutanoate (CID 23717816) is sodium 2-chloro-2-ethoxybutanoate.
What is the SMILES notation for sodium 2-chloro-2-ethoxybutanoate?
The canonical SMILES for sodium 2-chloro-2-ethoxybutanoate is CCOC(Cl)(CC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-chloro-2-ethoxybutanoate?
The InChIKey is IXKMJUYMMZEACO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11ClO3.Na/c1-3-6(7,5(8)9)10-4-2;/h3-4H2,1-2H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2-chloro-2-ethoxybutanoate?
sodium 2-chloro-2-ethoxybutanoate has a molecular weight of 188.59 g/mol, XLogP of -2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-2-ethoxybutanoate is sourced from PubChem (CID 23717816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).