3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one

C9H17O4P — CID 121429404

IUPAC3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one
SMILESCC(=O)C(C)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C9H17O4P/c1-7(10)8(2)14(11)12-5-9(3,4)6-13-14/h8H,5-6H2,1-4H3
InChIKeyZLYZHYLOCMOAAI-UHFFFAOYSA-N
MW220.20 g/mol
LogP2.23
Rot. Bonds2

About 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one

3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one (PubChem CID 121429404) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one
PubChem CID121429404
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one
SMILESCC(=O)C(C)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C9H17O4P/c1-7(10)8(2)14(11)12-5-9(3,4)6-13-14/h8H,5-6H2,1-4H3
InChIKeyZLYZHYLOCMOAAI-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)butan-2-one?
The IUPAC name of 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one (CID 121429404) is 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one.
What is the SMILES notation for 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one?
The canonical SMILES for 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one is CC(=O)C(C)P1(=O)OCC(C)(C)CO1.
What is the InChIKey of 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one?
The InChIKey is ZLYZHYLOCMOAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O4P/c1-7(10)8(2)14(11)12-5-9(3,4)6-13-14/h8H,5-6H2,1-4H3.
What are the key properties of 3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one?
3-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butan-2-one has a molecular weight of 220.20 g/mol, XLogP of 2.23, 2 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)butan-2-one is sourced from PubChem (CID 121429404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).