1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one

C11H21O4P — CID 23002011

IUPAC1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
SMILESCCC1(C)COP(=O)(C(=O)C(C)(C)C)OC1
InChIInChI=1S/C11H21O4P/c1-6-11(5)7-14-16(13,15-8-11)9(12)10(2,3)4/h6-8H2,1-5H3
InChIKeySCNBLZAATFLHKO-UHFFFAOYSA-N
MW248.26 g/mol
LogP3.22
Rot. Bonds2

About 1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one

1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 23002011) has the molecular formula C11H21O4P and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
PubChem CID23002011
Molecular FormulaC11H21O4P
Molecular Weight248.26 g/mol
Exact Mass248.12
IUPAC Name1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
SMILESCCC1(C)COP(=O)(C(=O)C(C)(C)C)OC1
InChIInChI=1S/C11H21O4P/c1-6-11(5)7-14-16(13,15-8-11)9(12)10(2,3)4/h6-8H2,1-5H3
InChIKeySCNBLZAATFLHKO-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(5-Ethyl-2-methyl-2-oxido-1,3,2-dioxaphosphinan-5-yl)methyl methyl methylphosphonate
CID 94516
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-3-methylbutan-2-one
CID 121443929
5-Ethyl-5-[[methoxy(methyl)phosphoryl]oxymethyl]-2-methyl-1,3,2-dioxaphosphinane
CID 18405804
5-(Dimethylphosphoryloxymethyl)-5-ethyl-2-methyl-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 20697104
(5-Ethyl-2-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl)methoxy-methyl-oxophosphanium
CID 22951906
1-(4,6-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
CID 23002053
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
CID 23002067
5-Ethyl-5-methyl-2-oxo-1,3,2lambda5-dioxaphosphinane-2-carbaldehyde
CID 23002097
1-(5,5-Dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
CID 23002112
1-(5,5-Diethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
CID 23002136
1-(5-Ethyl-5-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
CID 23002156
1-(5,5-Diethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
CID 23002163

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one (CID 23002011) is 1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one is CCC1(C)COP(=O)(C(=O)C(C)(C)C)OC1.
What is the InChIKey of 1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is SCNBLZAATFLHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O4P/c1-6-11(5)7-14-16(13,15-8-11)9(12)10(2,3)4/h6-8H2,1-5H3.
What are the key properties of 1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one?
1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 248.26 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 23002011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).