ethyl 3-oxo(1,2,3,4-13C4)butanoate

C6H10O3 — CID 11469103

IUPACethyl 3-oxo(1,2,3,4-13C4)butanoate
SMILESCCO[13C](=O)[13CH2][13C]([13CH3])=O
InChIInChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i2+1,4+1,5+1,6+1
InChIKeyXYIBRDXRRQCHLP-XMUWKQMQSA-N
MW134.11 g/mol
LogP0.53
Rot. Bonds3

About ethyl 3-oxo(1,2,3,4-13C4)butanoate

ethyl 3-oxo(1,2,3,4-13C4)butanoate (PubChem CID 11469103) has the molecular formula C6H10O3 and a molecular weight of 134.11 g/mol. Its IUPAC name is ethyl 3-oxo(1,2,3,4-13C4)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo(1,2,3,4-13C4)butanoate
PubChem CID11469103
Molecular FormulaC6H10O3
Molecular Weight134.11 g/mol
Exact Mass134.08
IUPAC Nameethyl 3-oxo(1,2,3,4-13C4)butanoate
SMILESCCO[13C](=O)[13CH2][13C]([13CH3])=O
InChIInChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i2+1,4+1,5+1,6+1
InChIKeyXYIBRDXRRQCHLP-XMUWKQMQSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.11
LogP ≤ 50.53
H-Bond Donors ≤ 50
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 ethyl 3-oxo(1,2,3,4-13C4)butanoate?
The IUPAC name of ethyl 3-oxo(1,2,3,4-13C4)butanoate (CID 11469103) is ethyl 3-oxo(1,2,3,4-13C4)butanoate.
What is the SMILES notation for ethyl 3-oxo(1,2,3,4-13C4)butanoate?
The canonical SMILES for ethyl 3-oxo(1,2,3,4-13C4)butanoate is CCO[13C](=O)[13CH2][13C]([13CH3])=O.
What is the InChIKey of ethyl 3-oxo(1,2,3,4-13C4)butanoate?
The InChIKey is XYIBRDXRRQCHLP-XMUWKQMQSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i2+1,4+1,5+1,6+1.
What are the key properties of ethyl 3-oxo(1,2,3,4-13C4)butanoate?
ethyl 3-oxo(1,2,3,4-13C4)butanoate has a molecular weight of 134.11 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo(1,2,3,4-13C4)butanoate is sourced from PubChem (CID 11469103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).