ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate

C8H14O3 — CID 46779959

IUPACethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C(C(C)=O)C(=O)OCC
InChIInChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3/i1D3,4D2
InChIKeyOKANYBNORCUPKZ-SGEUAGPISA-N
MW163.23 g/mol
LogP1.16
Rot. Bonds5

About ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate

ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate (PubChem CID 46779959) has the molecular formula C8H14O3 and a molecular weight of 163.23 g/mol. Its IUPAC name is ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
PubChem CID46779959
Molecular FormulaC8H14O3
Molecular Weight163.23 g/mol
Exact Mass163.13
IUPAC Nameethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C(C(C)=O)C(=O)OCC
InChIInChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3/i1D3,4D2
InChIKeyOKANYBNORCUPKZ-SGEUAGPISA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.23
LogP ≤ 51.16
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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Related Compounds

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CID 71339629
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate?
The IUPAC name of ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate (CID 46779959) is ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate.
What is the SMILES notation for ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate?
The canonical SMILES for ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate is [2H]C([2H])([2H])C([2H])([2H])C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate?
The InChIKey is OKANYBNORCUPKZ-SGEUAGPISA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3/i1D3,4D2.
What are the key properties of ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate?
ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate has a molecular weight of 163.23 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate is sourced from PubChem (CID 46779959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).