Se-phenyl 3-methylbut-2-eneselenoate

C11H12OSe — CID 12725292

IUPACSe-phenyl 3-methylbut-2-eneselenoate
SMILESCC(C)=CC(=O)[Se]c1ccccc1
InChIInChI=1S/C11H12OSe/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyAEJUJGSGJSIZPR-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.51
Rot. Bonds3

About Se-phenyl 3-methylbut-2-eneselenoate

Se-phenyl 3-methylbut-2-eneselenoate (PubChem CID 12725292) has the molecular formula C11H12OSe and a molecular weight of 239.18 g/mol. Its IUPAC name is Se-phenyl 3-methylbut-2-eneselenoate.

Molecular Properties

Compound NameSe-phenyl 3-methylbut-2-eneselenoate
PubChem CID12725292
Molecular FormulaC11H12OSe
Molecular Weight239.18 g/mol
Exact Mass240.01
IUPAC NameSe-phenyl 3-methylbut-2-eneselenoate
SMILESCC(C)=CC(=O)[Se]c1ccccc1
InChIInChI=1S/C11H12OSe/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyAEJUJGSGJSIZPR-UHFFFAOYSA-N
XLogP1.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Se-phenyl 3-methylbut-2-eneselenoate?
The IUPAC name of Se-phenyl 3-methylbut-2-eneselenoate (CID 12725292) is Se-phenyl 3-methylbut-2-eneselenoate.
What is the SMILES notation for Se-phenyl 3-methylbut-2-eneselenoate?
The canonical SMILES for Se-phenyl 3-methylbut-2-eneselenoate is CC(C)=CC(=O)[Se]c1ccccc1.
What is the InChIKey of Se-phenyl 3-methylbut-2-eneselenoate?
The InChIKey is AEJUJGSGJSIZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OSe/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of Se-phenyl 3-methylbut-2-eneselenoate?
Se-phenyl 3-methylbut-2-eneselenoate has a molecular weight of 239.18 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Se-phenyl 3-methylbut-2-eneselenoate is sourced from PubChem (CID 12725292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).