ethyl 2-oxo(313C)propanoate

C5H8O3 — CID 71309388

IUPACethyl 2-oxo(313C)propanoate
SMILESCCOC(=O)C([13CH3])=O
InChIInChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3/i2+1
InChIKeyXXRCUYVCPSWGCC-VQEHIDDOSA-N
MW117.11 g/mol
LogP0.14
Rot. Bonds2

About ethyl 2-oxo(313C)propanoate

ethyl 2-oxo(313C)propanoate (PubChem CID 71309388) has the molecular formula C5H8O3 and a molecular weight of 117.11 g/mol. Its IUPAC name is ethyl 2-oxo(313C)propanoate.

Molecular Properties

Compound Nameethyl 2-oxo(313C)propanoate
PubChem CID71309388
Molecular FormulaC5H8O3
Molecular Weight117.11 g/mol
Exact Mass117.05
IUPAC Nameethyl 2-oxo(313C)propanoate
SMILESCCOC(=O)C([13CH3])=O
InChIInChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3/i2+1
InChIKeyXXRCUYVCPSWGCC-VQEHIDDOSA-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 ≤ 500117.11
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-oxo(313C)propanoate?
The IUPAC name of ethyl 2-oxo(313C)propanoate (CID 71309388) is ethyl 2-oxo(313C)propanoate.
What is the SMILES notation for ethyl 2-oxo(313C)propanoate?
The canonical SMILES for ethyl 2-oxo(313C)propanoate is CCOC(=O)C([13CH3])=O.
What is the InChIKey of ethyl 2-oxo(313C)propanoate?
The InChIKey is XXRCUYVCPSWGCC-VQEHIDDOSA-N. The full InChI is InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3/i2+1.
What are the key properties of ethyl 2-oxo(313C)propanoate?
ethyl 2-oxo(313C)propanoate has a molecular weight of 117.11 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 ethyl 2-oxo(313C)propanoate is sourced from PubChem (CID 71309388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).