3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one

C13H24O5Si — CID 88610425

IUPAC3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one
SMILESC=C(C)C(=O)C(C1CO1)[Si](OCC)(OCC)OCC
InChIInChI=1S/C13H24O5Si/c1-6-16-19(17-7-2,18-8-3)13(11-9-15-11)12(14)10(4)5/h11,13H,4,6-9H2,1-3,5H3
InChIKeyVULUEFXFAVXSFJ-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.95
Rot. Bonds10

About 3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one

3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one (PubChem CID 88610425) has the molecular formula C13H24O5Si and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one
PubChem CID88610425
Molecular FormulaC13H24O5Si
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one
SMILESC=C(C)C(=O)C(C1CO1)[Si](OCC)(OCC)OCC
InChIInChI=1S/C13H24O5Si/c1-6-16-19(17-7-2,18-8-3)13(11-9-15-11)12(14)10(4)5/h11,13H,4,6-9H2,1-3,5H3
InChIKeyVULUEFXFAVXSFJ-UHFFFAOYSA-N
XLogP1.95
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one?
The IUPAC name of 3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one (CID 88610425) is 3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one?
The canonical SMILES for 3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one is C=C(C)C(=O)C(C1CO1)[Si](OCC)(OCC)OCC.
What is the InChIKey of 3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one?
The InChIKey is VULUEFXFAVXSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5Si/c1-6-16-19(17-7-2,18-8-3)13(11-9-15-11)12(14)10(4)5/h11,13H,4,6-9H2,1-3,5H3.
What are the key properties of 3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one?
3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one has a molecular weight of 288.42 g/mol, XLogP of 1.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxiran-2-yl)-1-triethoxysilylbut-3-en-2-one is sourced from PubChem (CID 88610425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).