ethyl (2S)-4-chloro-2-hydroxybutanoate

C6H11ClO3 — CID 11095004

IUPACethyl (2S)-4-chloro-2-hydroxybutanoate
SMILESCCOC(=O)[C@@H](O)CCCl
InChIInChI=1S/C6H11ClO3/c1-2-10-6(9)5(8)3-4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
InChIKeyQWZNBZVDDQDKED-YFKPBYRVSA-N
MW166.60 g/mol
LogP0.54
Rot. Bonds4

About ethyl (2S)-4-chloro-2-hydroxybutanoate

ethyl (2S)-4-chloro-2-hydroxybutanoate (PubChem CID 11095004) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is ethyl (2S)-4-chloro-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-chloro-2-hydroxybutanoate
PubChem CID11095004
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Nameethyl (2S)-4-chloro-2-hydroxybutanoate
SMILESCCOC(=O)[C@@H](O)CCCl
InChIInChI=1S/C6H11ClO3/c1-2-10-6(9)5(8)3-4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
InChIKeyQWZNBZVDDQDKED-YFKPBYRVSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-chloro-2-hydroxybutanoate?
The IUPAC name of ethyl (2S)-4-chloro-2-hydroxybutanoate (CID 11095004) is ethyl (2S)-4-chloro-2-hydroxybutanoate.
What is the SMILES notation for ethyl (2S)-4-chloro-2-hydroxybutanoate?
The canonical SMILES for ethyl (2S)-4-chloro-2-hydroxybutanoate is CCOC(=O)[C@@H](O)CCCl.
What is the InChIKey of ethyl (2S)-4-chloro-2-hydroxybutanoate?
The InChIKey is QWZNBZVDDQDKED-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-2-10-6(9)5(8)3-4-7/h5,8H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (2S)-4-chloro-2-hydroxybutanoate?
ethyl (2S)-4-chloro-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 ethyl (2S)-4-chloro-2-hydroxybutanoate is sourced from PubChem (CID 11095004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).