2-oxopropyl 2-oxoacetate

C5H6O4 — CID 12625922

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

About 2-oxopropyl 2-oxoacetate

2-oxopropyl 2-oxoacetate (PubChem CID 12625922) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is 2-oxopropyl 2-oxoacetate.

Molecular Properties

Compound Name2-oxopropyl 2-oxoacetate
PubChem CID12625922
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name2-oxopropyl 2-oxoacetate
SMILESCC(=O)COC(=O)C=O
InChIInChI=1S/C5H6O4/c1-4(7)3-9-5(8)2-6/h2H,3H2,1H3
InChIKeyIOOQOJULHSGTSE-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-oxopropyl 2-oxoacetate?
The IUPAC name of 2-oxopropyl 2-oxoacetate (CID 12625922) is 2-oxopropyl 2-oxoacetate.
What is the SMILES notation for 2-oxopropyl 2-oxoacetate?
The canonical SMILES for 2-oxopropyl 2-oxoacetate is CC(=O)COC(=O)C=O.
What is the InChIKey of 2-oxopropyl 2-oxoacetate?
The InChIKey is IOOQOJULHSGTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4/c1-4(7)3-9-5(8)2-6/h2H,3H2,1H3.
What are the key properties of 2-oxopropyl 2-oxoacetate?
2-oxopropyl 2-oxoacetate 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-oxopropyl 2-oxoacetate is sourced from PubChem (CID 12625922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).