1-silylethyl 3-oxobutanoate

C6H12O3Si — CID 175146910

IUPAC1-silylethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)[SiH3]
InChIInChI=1S/C6H12O3Si/c1-4(7)3-6(8)9-5(2)10/h5H,3H2,1-2,10H3
InChIKeyADIMJIYLGBNMOH-UHFFFAOYSA-N
MW160.24 g/mol
LogP-0.78
Rot. Bonds3

About 1-silylethyl 3-oxobutanoate

1-silylethyl 3-oxobutanoate (PubChem CID 175146910) has the molecular formula C6H12O3Si and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-silylethyl 3-oxobutanoate.

Molecular Properties

Compound Name1-silylethyl 3-oxobutanoate
PubChem CID175146910
Molecular FormulaC6H12O3Si
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name1-silylethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)[SiH3]
InChIInChI=1S/C6H12O3Si/c1-4(7)3-6(8)9-5(2)10/h5H,3H2,1-2,10H3
InChIKeyADIMJIYLGBNMOH-UHFFFAOYSA-N
XLogP-0.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate
CID 71749587
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
[3-methyl-1,1,1-tris(3-oxobutanoyloxy)butan-2-yl] 3-oxobutanoate
CID 141429036
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
1-fluoropropyl 3-oxobutanoate
CID 172685853
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620

Frequently Asked Questions

What is the IUPAC name of 1-silylethyl 3-oxobutanoate?
The IUPAC name of 1-silylethyl 3-oxobutanoate (CID 175146910) is 1-silylethyl 3-oxobutanoate.
What is the SMILES notation for 1-silylethyl 3-oxobutanoate?
The canonical SMILES for 1-silylethyl 3-oxobutanoate is CC(=O)CC(=O)OC(C)[SiH3].
What is the InChIKey of 1-silylethyl 3-oxobutanoate?
The InChIKey is ADIMJIYLGBNMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3Si/c1-4(7)3-6(8)9-5(2)10/h5H,3H2,1-2,10H3.
What are the key properties of 1-silylethyl 3-oxobutanoate?
1-silylethyl 3-oxobutanoate has a molecular weight of 160.24 g/mol, XLogP of -0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-silylethyl 3-oxobutanoate is sourced from PubChem (CID 175146910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).