2-hydroxyethyl 3-chloro-2-hydroxybutanoate

C6H11ClO4 — CID 58519891

IUPAC2-hydroxyethyl 3-chloro-2-hydroxybutanoate
SMILESCC(Cl)C(O)C(=O)OCCO
InChIInChI=1S/C6H11ClO4/c1-4(7)5(9)6(10)11-3-2-8/h4-5,8-9H,2-3H2,1H3
InChIKeyOIVOQKUBQXASAV-UHFFFAOYSA-N
MW182.60 g/mol
LogP-0.49
Rot. Bonds4

About 2-hydroxyethyl 3-chloro-2-hydroxybutanoate

2-hydroxyethyl 3-chloro-2-hydroxybutanoate (PubChem CID 58519891) has the molecular formula C6H11ClO4 and a molecular weight of 182.60 g/mol. Its IUPAC name is 2-hydroxyethyl 3-chloro-2-hydroxybutanoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-chloro-2-hydroxybutanoate
PubChem CID58519891
Molecular FormulaC6H11ClO4
Molecular Weight182.60 g/mol
Exact Mass182.03
IUPAC Name2-hydroxyethyl 3-chloro-2-hydroxybutanoate
SMILESCC(Cl)C(O)C(=O)OCCO
InChIInChI=1S/C6H11ClO4/c1-4(7)5(9)6(10)11-3-2-8/h4-5,8-9H,2-3H2,1H3
InChIKeyOIVOQKUBQXASAV-UHFFFAOYSA-N
XLogP-0.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.60
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Chloroethyl 4-fluoro-2-hydroxybutanoate
CID 45065
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
2-(3-Chloro-2-hydroxypropanoyl)oxy-3-fluoropropanoic acid
CID 91222434
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
ethyl (2R)-3-chloro-2-hydroxypropanoate
CID 71354303
2-(2-Chloro-propoxy)propanoic acid
CID 129774863

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-chloro-2-hydroxybutanoate?
The IUPAC name of 2-hydroxyethyl 3-chloro-2-hydroxybutanoate (CID 58519891) is 2-hydroxyethyl 3-chloro-2-hydroxybutanoate.
What is the SMILES notation for 2-hydroxyethyl 3-chloro-2-hydroxybutanoate?
The canonical SMILES for 2-hydroxyethyl 3-chloro-2-hydroxybutanoate is CC(Cl)C(O)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 3-chloro-2-hydroxybutanoate?
The InChIKey is OIVOQKUBQXASAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO4/c1-4(7)5(9)6(10)11-3-2-8/h4-5,8-9H,2-3H2,1H3.
What are the key properties of 2-hydroxyethyl 3-chloro-2-hydroxybutanoate?
2-hydroxyethyl 3-chloro-2-hydroxybutanoate has a molecular weight of 182.60 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-chloro-2-hydroxybutanoate is sourced from PubChem (CID 58519891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).