[(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate

C9H14O4Si — CID 59081853

IUPAC[(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate
SMILESCC(=O)O/C=C(\C(=O)C=O)[Si](C)(C)C
InChIInChI=1S/C9H14O4Si/c1-7(11)13-6-9(8(12)5-10)14(2,3)4/h5-6H,1-4H3/b9-6+
InChIKeyHJACBIAMLZFXDB-RMKNXTFCSA-N
MW214.29 g/mol
LogP1.08
Rot. Bonds4

About [(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate

[(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate (PubChem CID 59081853) has the molecular formula C9H14O4Si and a molecular weight of 214.29 g/mol. Its IUPAC name is [(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate
PubChem CID59081853
Molecular FormulaC9H14O4Si
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name[(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate
SMILESCC(=O)O/C=C(\C(=O)C=O)[Si](C)(C)C
InChIInChI=1S/C9H14O4Si/c1-7(11)13-6-9(8(12)5-10)14(2,3)4/h5-6H,1-4H3/b9-6+
InChIKeyHJACBIAMLZFXDB-RMKNXTFCSA-N
XLogP1.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-acetyloxy-2-formylprop-2-enoate
CID 13379397
calcium;sodium;formyl acetate;hydride
CID 173454549
azane;formyl acetate
CID 87373456
formyl acetate;trihydrate
CID 174475141
[(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate
CID 15916858
2-oxo-2-trimethylsilylacetaldehyde
CID 142647439
ethenyl acetate;formic acid
CID 175608061
acetyloxymethylidenetungsten
CID 158334876
ethenyl acetate
CID 7904
3-methylsulfanylprop-1-enyl acetate
CID 54439354
[(E)-prop-1-enyl] acetate
CID 637917
methoxysilane;prop-1-enyl acetate
CID 174837390

Frequently Asked Questions

What is the IUPAC name of [(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate?
The IUPAC name of [(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate (CID 59081853) is [(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate.
What is the SMILES notation for [(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate?
The canonical SMILES for [(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate is CC(=O)O/C=C(\C(=O)C=O)[Si](C)(C)C.
What is the InChIKey of [(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate?
The InChIKey is HJACBIAMLZFXDB-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H14O4Si/c1-7(11)13-6-9(8(12)5-10)14(2,3)4/h5-6H,1-4H3/b9-6+.
What are the key properties of [(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate?
[(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate has a molecular weight of 214.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,4-dioxo-2-trimethylsilylbut-1-enyl] acetate is sourced from PubChem (CID 59081853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).