2-chloroethyl 2-hydroxybutanoate

C6H11ClO3 — CID 18953223

IUPAC2-chloroethyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCCCl
InChIInChI=1S/C6H11ClO3/c1-2-5(8)6(9)10-4-3-7/h5,8H,2-4H2,1H3
InChIKeyARHUOKRAZAKJBD-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.54
Rot. Bonds4

About 2-chloroethyl 2-hydroxybutanoate

2-chloroethyl 2-hydroxybutanoate (PubChem CID 18953223) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is 2-chloroethyl 2-hydroxybutanoate.

Molecular Properties

Compound Name2-chloroethyl 2-hydroxybutanoate
PubChem CID18953223
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name2-chloroethyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCCCl
InChIInChI=1S/C6H11ClO3/c1-2-5(8)6(9)10-4-3-7/h5,8H,2-4H2,1H3
InChIKeyARHUOKRAZAKJBD-UHFFFAOYSA-N
XLogP0.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

(R)-ethyl 2-hydroxybutanoate
CID 521365
(S)-ethyl 2-hydroxybutanoate
CID 12747763
2-Chloroethyl 4-fluoro-2-hydroxybutanoate
CID 45065
Ethyl (2R)-2-hydroxybutanoate
CID 12747764
Methyl 3-chloro-2-hydroxypropanoate
CID 12870056
3-Chloropropyl 2-hydroxypropanoate
CID 55302780
Ethyl 3-chloro-2-hydroxypropanoate
CID 12870054
1-Chloro-3-hydroxypropan-2-yl acetate
CID 15916401
[(2R)-1-chloro-3-hydroxypropan-2-yl] acetate
CID 55303783
Ethyl 5-chloro-2-hydroxypentanoate
CID 13130386
2-[(1-Chloropropan-2-yl)oxy]propanoic acid
CID 54360292
[(2S)-3-chloro-2-hydroxypropyl] propanoate
CID 55301855

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 2-hydroxybutanoate?
The IUPAC name of 2-chloroethyl 2-hydroxybutanoate (CID 18953223) is 2-chloroethyl 2-hydroxybutanoate.
What is the SMILES notation for 2-chloroethyl 2-hydroxybutanoate?
The canonical SMILES for 2-chloroethyl 2-hydroxybutanoate is CCC(O)C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl 2-hydroxybutanoate?
The InChIKey is ARHUOKRAZAKJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-2-5(8)6(9)10-4-3-7/h5,8H,2-4H2,1H3.
What are the key properties of 2-chloroethyl 2-hydroxybutanoate?
2-chloroethyl 2-hydroxybutanoate has a molecular weight of 166.60 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-hydroxybutanoate is sourced from PubChem (CID 18953223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).