2-chloroethyl 2-hydroxy-2-methylpropanoate

C6H11ClO3 — CID 18953229

IUPAC2-chloroethyl 2-hydroxy-2-methylpropanoate
SMILESCC(C)(O)C(=O)OCCCl
InChIInChI=1S/C6H11ClO3/c1-6(2,9)5(8)10-4-3-7/h9H,3-4H2,1-2H3
InChIKeyFXMLKVJODZUSPQ-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.54
Rot. Bonds3

About 2-chloroethyl 2-hydroxy-2-methylpropanoate

2-chloroethyl 2-hydroxy-2-methylpropanoate (PubChem CID 18953229) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is 2-chloroethyl 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name2-chloroethyl 2-hydroxy-2-methylpropanoate
PubChem CID18953229
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name2-chloroethyl 2-hydroxy-2-methylpropanoate
SMILESCC(C)(O)C(=O)OCCCl
InChIInChI=1S/C6H11ClO3/c1-6(2,9)5(8)10-4-3-7/h9H,3-4H2,1-2H3
InChIKeyFXMLKVJODZUSPQ-UHFFFAOYSA-N
XLogP0.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 50.54
H-Bond Donors ≤ 51
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 2-chloroethyl 2-hydroxy-2-methylpropanoate?
The IUPAC name of 2-chloroethyl 2-hydroxy-2-methylpropanoate (CID 18953229) is 2-chloroethyl 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for 2-chloroethyl 2-hydroxy-2-methylpropanoate?
The canonical SMILES for 2-chloroethyl 2-hydroxy-2-methylpropanoate is CC(C)(O)C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl 2-hydroxy-2-methylpropanoate?
The InChIKey is FXMLKVJODZUSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-6(2,9)5(8)10-4-3-7/h9H,3-4H2,1-2H3.
What are the key properties of 2-chloroethyl 2-hydroxy-2-methylpropanoate?
2-chloroethyl 2-hydroxy-2-methylpropanoate has a molecular weight of 166.60 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 18953229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).