3-hydroxy-3-oxopropanoate

C3H3O4- — CID 3748644

IUPAC3-hydroxy-3-oxopropanoate
SMILESO=C([O-])CC(=O)O
InChIInChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1
InChIKeyOFOBLEOULBTSOW-UHFFFAOYSA-M
MW103.05 g/mol
LogP-1.79
Rot. Bonds2

About 3-hydroxy-3-oxopropanoate

3-hydroxy-3-oxopropanoate (PubChem CID 3748644) has the molecular formula C3H3O4- and a molecular weight of 103.05 g/mol. Its IUPAC name is 3-hydroxy-3-oxopropanoate.

Molecular Properties

Compound Name3-hydroxy-3-oxopropanoate
PubChem CID3748644
Molecular FormulaC3H3O4-
Molecular Weight103.05 g/mol
Exact Mass103.00
IUPAC Name3-hydroxy-3-oxopropanoate
SMILESO=C([O-])CC(=O)O
InChIInChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1
InChIKeyOFOBLEOULBTSOW-UHFFFAOYSA-M
XLogP-1.79
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.05
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-oxopropanoate?
The IUPAC name of 3-hydroxy-3-oxopropanoate (CID 3748644) is 3-hydroxy-3-oxopropanoate.
What is the SMILES notation for 3-hydroxy-3-oxopropanoate?
The canonical SMILES for 3-hydroxy-3-oxopropanoate is O=C([O-])CC(=O)O.
What is the InChIKey of 3-hydroxy-3-oxopropanoate?
The InChIKey is OFOBLEOULBTSOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1.
What are the key properties of 3-hydroxy-3-oxopropanoate?
3-hydroxy-3-oxopropanoate has a molecular weight of 103.05 g/mol, XLogP of -1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-oxopropanoate is sourced from PubChem (CID 3748644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).