3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one

C12H23O4PSe — CID 23419546

IUPAC3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one
SMILESCCCC(=O)C(CC)[Se]P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C12H23O4PSe/c1-5-7-10(13)11(6-2)18-17(14)15-8-12(3,4)9-16-17/h11H,5-9H2,1-4H3
InChIKeyZTUOHJIOWXPRHO-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.44
Rot. Bonds6

About 3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one

3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one (PubChem CID 23419546) has the molecular formula C12H23O4PSe and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one.

Molecular Properties

Compound Name3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one
PubChem CID23419546
Molecular FormulaC12H23O4PSe
Molecular Weight341.25 g/mol
Exact Mass342.05
IUPAC Name3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one
SMILESCCCC(=O)C(CC)[Se]P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C12H23O4PSe/c1-5-7-10(13)11(6-2)18-17(14)15-8-12(3,4)9-16-17/h11H,5-9H2,1-4H3
InChIKeyZTUOHJIOWXPRHO-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one?
The IUPAC name of 3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one (CID 23419546) is 3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one.
What is the SMILES notation for 3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one?
The canonical SMILES for 3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one is CCCC(=O)C(CC)[Se]P1(=O)OCC(C)(C)CO1.
What is the InChIKey of 3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one?
The InChIKey is ZTUOHJIOWXPRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O4PSe/c1-5-7-10(13)11(6-2)18-17(14)15-8-12(3,4)9-16-17/h11H,5-9H2,1-4H3.
What are the key properties of 3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one?
3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one has a molecular weight of 341.25 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)selanyl]heptan-4-one is sourced from PubChem (CID 23419546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).