2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one

C12H23O4P — CID 121443913

IUPAC2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one
SMILESCC(C)C(=O)C(C)(C)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C12H23O4P/c1-9(2)10(13)12(5,6)17(14)15-7-11(3,4)8-16-17/h9H,7-8H2,1-6H3
InChIKeyVYINTNGEVPXNJT-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.26
Rot. Bonds3

About 2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one

2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one (PubChem CID 121443913) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one
PubChem CID121443913
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one
SMILESCC(C)C(=O)C(C)(C)P1(=O)OCC(C)(C)CO1
InChIInChI=1S/C12H23O4P/c1-9(2)10(13)12(5,6)17(14)15-7-11(3,4)8-16-17/h9H,7-8H2,1-6H3
InChIKeyVYINTNGEVPXNJT-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one with MolForge

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Related Compounds

1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-3-methylbutan-2-one
CID 121443929
4-Methyl-4-diethylphosphonopentan-2-one
CID 15311131
Diethyl (2-methyl-3-oxopentyl)phosphonate
CID 28165
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoro-4-methylpentan-3-one
CID 121443917
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-1,1-difluoro-3-methylbutan-2-one
CID 121443920
Diethyl (4,4-dimethyl-3-oxopentyl)-phosphonate
CID 10879517
2-[(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)selanyl]pentan-3-one
CID 23419545
5-Diethoxyphosphoryl-4-methylpentan-2-one
CID 10977429
Phosphonic acid, (4-methyl-2-oxopentyl)-, diethyl ester
CID 11481761
2-Dimethoxyphosphoryl-4-methylpentan-3-one
CID 17874425
1-(4,6-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
CID 23001992
1-(5,5-Dimethyl-2-oxo-4-propan-2-yl-1,3,2lambda5-dioxaphosphinan-2-yl)ethanone
CID 23002020

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one?
The IUPAC name of 2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one (CID 121443913) is 2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one.
What is the SMILES notation for 2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one?
The canonical SMILES for 2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one is CC(C)C(=O)C(C)(C)P1(=O)OCC(C)(C)CO1.
What is the InChIKey of 2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one?
The InChIKey is VYINTNGEVPXNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O4P/c1-9(2)10(13)12(5,6)17(14)15-7-11(3,4)8-16-17/h9H,7-8H2,1-6H3.
What are the key properties of 2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one?
2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one has a molecular weight of 262.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,4-dimethylpentan-3-one is sourced from PubChem (CID 121443913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).