ethyl 3-hydroxy-2-oxopropanoate

C5H8O4 — CID 83852937

IUPACethyl 3-hydroxy-2-oxopropanoate
SMILESCCOC(=O)C(=O)CO
InChIInChI=1S/C5H8O4/c1-2-9-5(8)4(7)3-6/h6H,2-3H2,1H3
InChIKeyXYVLAYVGTGKUII-UHFFFAOYSA-N
MW132.11 g/mol
LogP-0.89
Rot. Bonds3

About ethyl 3-hydroxy-2-oxopropanoate

ethyl 3-hydroxy-2-oxopropanoate (PubChem CID 83852937) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-oxopropanoate
PubChem CID83852937
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Nameethyl 3-hydroxy-2-oxopropanoate
SMILESCCOC(=O)C(=O)CO
InChIInChI=1S/C5H8O4/c1-2-9-5(8)4(7)3-6/h6H,2-3H2,1H3
InChIKeyXYVLAYVGTGKUII-UHFFFAOYSA-N
XLogP-0.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-oxopropanoate?
The IUPAC name of ethyl 3-hydroxy-2-oxopropanoate (CID 83852937) is ethyl 3-hydroxy-2-oxopropanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-oxopropanoate?
The canonical SMILES for ethyl 3-hydroxy-2-oxopropanoate is CCOC(=O)C(=O)CO.
What is the InChIKey of ethyl 3-hydroxy-2-oxopropanoate?
The InChIKey is XYVLAYVGTGKUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c1-2-9-5(8)4(7)3-6/h6H,2-3H2,1H3.
What are the key properties of ethyl 3-hydroxy-2-oxopropanoate?
ethyl 3-hydroxy-2-oxopropanoate has a molecular weight of 132.11 g/mol, XLogP of -0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-oxopropanoate is sourced from PubChem (CID 83852937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).