2-chloroethyl 2-hydroxy-2-methylbutanoate

C7H13ClO3 — CID 18953220

IUPAC2-chloroethyl 2-hydroxy-2-methylbutanoate
SMILESCCC(C)(O)C(=O)OCCCl
InChIInChI=1S/C7H13ClO3/c1-3-7(2,10)6(9)11-5-4-8/h10H,3-5H2,1-2H3
InChIKeyNXWSQLHIFKRYCG-UHFFFAOYSA-N
MW180.63 g/mol
LogP0.93
Rot. Bonds4

About 2-chloroethyl 2-hydroxy-2-methylbutanoate

2-chloroethyl 2-hydroxy-2-methylbutanoate (PubChem CID 18953220) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is 2-chloroethyl 2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name2-chloroethyl 2-hydroxy-2-methylbutanoate
PubChem CID18953220
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Name2-chloroethyl 2-hydroxy-2-methylbutanoate
SMILESCCC(C)(O)C(=O)OCCCl
InChIInChI=1S/C7H13ClO3/c1-3-7(2,10)6(9)11-5-4-8/h10H,3-5H2,1-2H3
InChIKeyNXWSQLHIFKRYCG-UHFFFAOYSA-N
XLogP0.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-hydroxy-2-methylbutyrate
CID 101536
2-(2-Chloroethoxy)-2-methylpropanoic acid
CID 83226032
Ethyl (R)-2-Hydroxy-2-methylbutanoate
CID 13596550
2-Chloroethyl 2-hydroxy-2-methylpropanoate
CID 18953229
tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate
CID 166438957
2-(2-Chloroethoxy)butanoic acid
CID 17800561
2-Chloroethyl 2-hydroxybutyrate
CID 18953223
2-Chloroethyl 2-hydroxy-3-methylbutyrate
CID 18953225
2-Acetyloxy-2-(chloromethyl)butanoic acid
CID 19037242
2-Hydroxyethyl 3-chloro-2-hydroxybutanoate
CID 58519891
Ethyl (S)-2-Hydroxy-2-methylbutanoate
CID 76957913
2-(1-Chloroethoxy)butanoic acid
CID 88159671

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2-hydroxy-2-methylbutanoate?
The IUPAC name of 2-chloroethyl 2-hydroxy-2-methylbutanoate (CID 18953220) is 2-chloroethyl 2-hydroxy-2-methylbutanoate.
What is the SMILES notation for 2-chloroethyl 2-hydroxy-2-methylbutanoate?
The canonical SMILES for 2-chloroethyl 2-hydroxy-2-methylbutanoate is CCC(C)(O)C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl 2-hydroxy-2-methylbutanoate?
The InChIKey is NXWSQLHIFKRYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-3-7(2,10)6(9)11-5-4-8/h10H,3-5H2,1-2H3.
What are the key properties of 2-chloroethyl 2-hydroxy-2-methylbutanoate?
2-chloroethyl 2-hydroxy-2-methylbutanoate has a molecular weight of 180.63 g/mol, XLogP of 0.93, 4 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-methylbutanoate is sourced from PubChem (CID 18953220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).