ethyl 3-chloro-2-hydroxypropanoate

C5H9ClO3 — CID 12870054

IUPACethyl 3-chloro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)CCl
InChIInChI=1S/C5H9ClO3/c1-2-9-5(8)4(7)3-6/h4,7H,2-3H2,1H3
InChIKeyAYXGLGKNUAYZPX-UHFFFAOYSA-N
MW152.58 g/mol
LogP0.15
Rot. Bonds3

About ethyl 3-chloro-2-hydroxypropanoate

ethyl 3-chloro-2-hydroxypropanoate (PubChem CID 12870054) has the molecular formula C5H9ClO3 and a molecular weight of 152.58 g/mol. Its IUPAC name is ethyl 3-chloro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-hydroxypropanoate
PubChem CID12870054
Molecular FormulaC5H9ClO3
Molecular Weight152.58 g/mol
Exact Mass152.02
IUPAC Nameethyl 3-chloro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)CCl
InChIInChI=1S/C5H9ClO3/c1-2-9-5(8)4(7)3-6/h4,7H,2-3H2,1H3
InChIKeyAYXGLGKNUAYZPX-UHFFFAOYSA-N
XLogP0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 50.15
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

3-Chloro-2-hydroxypropyl acetate
CID 98069
Methyl 3-chloro-2-hydroxypropanoate
CID 12870056
3-Chloro-2-hydroxypropyl pivaloate
CID 13130149
2-Hydroxyethyl-2-chloropropanoate
CID 14834700
Methyl 3-chloro-2-hydroxy-2-methylpropanoate
CID 54594520
3-Chloropropyl 2-hydroxypropanoate
CID 55302780
[(2R)-3-chloro-2-hydroxypropyl] acetate
CID 9815237
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
Methyl 3-chloro-2-methoxypropanoate
CID 12641664
2-Chloroethyl 2-hydroxy-2-methylpropanoate
CID 18953229

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-hydroxypropanoate?
The IUPAC name of ethyl 3-chloro-2-hydroxypropanoate (CID 12870054) is ethyl 3-chloro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 3-chloro-2-hydroxypropanoate?
The canonical SMILES for ethyl 3-chloro-2-hydroxypropanoate is CCOC(=O)C(O)CCl.
What is the InChIKey of ethyl 3-chloro-2-hydroxypropanoate?
The InChIKey is AYXGLGKNUAYZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3/c1-2-9-5(8)4(7)3-6/h4,7H,2-3H2,1H3.
What are the key properties of ethyl 3-chloro-2-hydroxypropanoate?
ethyl 3-chloro-2-hydroxypropanoate has a molecular weight of 152.58 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-hydroxypropanoate is sourced from PubChem (CID 12870054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).