2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane

C12H20OSi — CID 101261656

IUPAC2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane
SMILESC=CCC[C@H]1O[C@@]1(C)C#C[Si](C)(C)C
InChIInChI=1S/C12H20OSi/c1-6-7-8-11-12(2,13-11)9-10-14(3,4)5/h6,11H,1,7-8H2,2-5H3/t11-,12+/m1/s1
InChIKeyPKQMHMWYVBBVKY-NEPJUHHUSA-N
MW208.38 g/mol
LogP2.99
Rot. Bonds3

About 2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane

2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane (PubChem CID 101261656) has the molecular formula C12H20OSi and a molecular weight of 208.38 g/mol. Its IUPAC name is 2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane
PubChem CID101261656
Molecular FormulaC12H20OSi
Molecular Weight208.38 g/mol
Exact Mass208.13
IUPAC Name2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane
SMILESC=CCC[C@H]1O[C@@]1(C)C#C[Si](C)(C)C
InChIInChI=1S/C12H20OSi/c1-6-7-8-11-12(2,13-11)9-10-14(3,4)5/h6,11H,1,7-8H2,2-5H3/t11-,12+/m1/s1
InChIKeyPKQMHMWYVBBVKY-NEPJUHHUSA-N
XLogP2.99
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane (CID 101261656) is 2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane is C=CCC[C@H]1O[C@@]1(C)C#C[Si](C)(C)C.
What is the InChIKey of 2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane?
The InChIKey is PKQMHMWYVBBVKY-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H20OSi/c1-6-7-8-11-12(2,13-11)9-10-14(3,4)5/h6,11H,1,7-8H2,2-5H3/t11-,12+/m1/s1.
What are the key properties of 2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane?
2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane has a molecular weight of 208.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-but-3-enyl-2-methyloxiran-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 101261656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).