[(E,1S)-1-trimethylsilylbut-2-enyl] acetate

C9H18O2Si — CID 14715780

IUPAC[(E,1S)-1-trimethylsilylbut-2-enyl] acetate
SMILESC/C=C/[C@@H](OC(C)=O)[Si](C)(C)C
InChIInChI=1S/C9H18O2Si/c1-6-7-9(11-8(2)10)12(3,4)5/h6-7,9H,1-5H3/b7-6+/t9-/m0/s1
InChIKeyHELMNIDJEVDIME-UCUJLANTSA-N
MW186.33 g/mol
LogP2.37
Rot. Bonds3

About [(E,1S)-1-trimethylsilylbut-2-enyl] acetate

[(E,1S)-1-trimethylsilylbut-2-enyl] acetate (PubChem CID 14715780) has the molecular formula C9H18O2Si and a molecular weight of 186.33 g/mol. Its IUPAC name is [(E,1S)-1-trimethylsilylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E,1S)-1-trimethylsilylbut-2-enyl] acetate
PubChem CID14715780
Molecular FormulaC9H18O2Si
Molecular Weight186.33 g/mol
Exact Mass186.11
IUPAC Name[(E,1S)-1-trimethylsilylbut-2-enyl] acetate
SMILESC/C=C/[C@@H](OC(C)=O)[Si](C)(C)C
InChIInChI=1S/C9H18O2Si/c1-6-7-9(11-8(2)10)12(3,4)5/h6-7,9H,1-5H3/b7-6+/t9-/m0/s1
InChIKeyHELMNIDJEVDIME-UCUJLANTSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-trimethylsilylbut-2-enyl] acetate?
The IUPAC name of [(E,1S)-1-trimethylsilylbut-2-enyl] acetate (CID 14715780) is [(E,1S)-1-trimethylsilylbut-2-enyl] acetate.
What is the SMILES notation for [(E,1S)-1-trimethylsilylbut-2-enyl] acetate?
The canonical SMILES for [(E,1S)-1-trimethylsilylbut-2-enyl] acetate is C/C=C/[C@@H](OC(C)=O)[Si](C)(C)C.
What is the InChIKey of [(E,1S)-1-trimethylsilylbut-2-enyl] acetate?
The InChIKey is HELMNIDJEVDIME-UCUJLANTSA-N. The full InChI is InChI=1S/C9H18O2Si/c1-6-7-9(11-8(2)10)12(3,4)5/h6-7,9H,1-5H3/b7-6+/t9-/m0/s1.
What are the key properties of [(E,1S)-1-trimethylsilylbut-2-enyl] acetate?
[(E,1S)-1-trimethylsilylbut-2-enyl] acetate has a molecular weight of 186.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-trimethylsilylbut-2-enyl] acetate is sourced from PubChem (CID 14715780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).