methyl 4-chloro-2-hydroxy-2-methylbutanoate

C6H11ClO3 — CID 55300918

IUPACmethyl 4-chloro-2-hydroxy-2-methylbutanoate
SMILESCOC(=O)C(C)(O)CCCl
InChIInChI=1S/C6H11ClO3/c1-6(9,3-4-7)5(8)10-2/h9H,3-4H2,1-2H3
InChIKeyDUMWJGWADDOBRK-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.54
Rot. Bonds3

About methyl 4-chloro-2-hydroxy-2-methylbutanoate

methyl 4-chloro-2-hydroxy-2-methylbutanoate (PubChem CID 55300918) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is methyl 4-chloro-2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-hydroxy-2-methylbutanoate
PubChem CID55300918
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Namemethyl 4-chloro-2-hydroxy-2-methylbutanoate
SMILESCOC(=O)C(C)(O)CCCl
InChIInChI=1S/C6H11ClO3/c1-6(9,3-4-7)5(8)10-2/h9H,3-4H2,1-2H3
InChIKeyDUMWJGWADDOBRK-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 methyl 4-chloro-2-hydroxy-2-methylbutanoate?
The IUPAC name of methyl 4-chloro-2-hydroxy-2-methylbutanoate (CID 55300918) is methyl 4-chloro-2-hydroxy-2-methylbutanoate.
What is the SMILES notation for methyl 4-chloro-2-hydroxy-2-methylbutanoate?
The canonical SMILES for methyl 4-chloro-2-hydroxy-2-methylbutanoate is COC(=O)C(C)(O)CCCl.
What is the InChIKey of methyl 4-chloro-2-hydroxy-2-methylbutanoate?
The InChIKey is DUMWJGWADDOBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-6(9,3-4-7)5(8)10-2/h9H,3-4H2,1-2H3.
What are the key properties of methyl 4-chloro-2-hydroxy-2-methylbutanoate?
methyl 4-chloro-2-hydroxy-2-methylbutanoate 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 methyl 4-chloro-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 55300918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).