propan-2-yl 2-oxoacetate

C5H8O3 — CID 10920483

IUPACpropan-2-yl 2-oxoacetate
SMILESCC(C)OC(=O)C=O
InChIInChI=1S/C5H8O3/c1-4(2)8-5(7)3-6/h3-4H,1-2H3
InChIKeyKIFFSTLDKYVBBI-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.14
Rot. Bonds2

About propan-2-yl 2-oxoacetate

propan-2-yl 2-oxoacetate (PubChem CID 10920483) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is propan-2-yl 2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-oxoacetate
PubChem CID10920483
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Namepropan-2-yl 2-oxoacetate
SMILESCC(C)OC(=O)C=O
InChIInChI=1S/C5H8O3/c1-4(2)8-5(7)3-6/h3-4H,1-2H3
InChIKeyKIFFSTLDKYVBBI-UHFFFAOYSA-N
XLogP0.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propan-2-yl 2-oxoacetate?
The IUPAC name of propan-2-yl 2-oxoacetate (CID 10920483) is propan-2-yl 2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-oxoacetate?
The canonical SMILES for propan-2-yl 2-oxoacetate is CC(C)OC(=O)C=O.
What is the InChIKey of propan-2-yl 2-oxoacetate?
The InChIKey is KIFFSTLDKYVBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(2)8-5(7)3-6/h3-4H,1-2H3.
What are the key properties of propan-2-yl 2-oxoacetate?
propan-2-yl 2-oxoacetate has a molecular weight of 116.12 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-oxoacetate is sourced from PubChem (CID 10920483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).