2-oxoethyl 2-oxopropanoate

C5H6O4 — CID 87383810

IUPAC2-oxoethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCC=O
InChIInChI=1S/C5H6O4/c1-4(7)5(8)9-3-2-6/h2H,3H2,1H3
InChIKeyJQZIMULKJBYVEJ-UHFFFAOYSA-N
MW130.10 g/mol
LogP-0.68
Rot. Bonds3

About 2-oxoethyl 2-oxopropanoate

2-oxoethyl 2-oxopropanoate (PubChem CID 87383810) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is 2-oxoethyl 2-oxopropanoate.

Molecular Properties

Compound Name2-oxoethyl 2-oxopropanoate
PubChem CID87383810
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name2-oxoethyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCC=O
InChIInChI=1S/C5H6O4/c1-4(7)5(8)9-3-2-6/h2H,3H2,1H3
InChIKeyJQZIMULKJBYVEJ-UHFFFAOYSA-N
XLogP-0.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 2-oxopropanoate?
The IUPAC name of 2-oxoethyl 2-oxopropanoate (CID 87383810) is 2-oxoethyl 2-oxopropanoate.
What is the SMILES notation for 2-oxoethyl 2-oxopropanoate?
The canonical SMILES for 2-oxoethyl 2-oxopropanoate is CC(=O)C(=O)OCC=O.
What is the InChIKey of 2-oxoethyl 2-oxopropanoate?
The InChIKey is JQZIMULKJBYVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4/c1-4(7)5(8)9-3-2-6/h2H,3H2,1H3.
What are the key properties of 2-oxoethyl 2-oxopropanoate?
2-oxoethyl 2-oxopropanoate has a molecular weight of 130.10 g/mol, XLogP of -0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 2-oxopropanoate is sourced from PubChem (CID 87383810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).