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

C12H23O4P — CID 23002163

IUPAC1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
SMILESCCC1(CC)COP(=O)(C(=O)C(C)(C)C)OC1
InChIInChI=1S/C12H23O4P/c1-6-12(7-2)8-15-17(14,16-9-12)10(13)11(3,4)5/h6-9H2,1-5H3
InChIKeyXBZKHKZPQLDGAX-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.61
Rot. Bonds3

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

1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 23002163) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is 1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
PubChem CID23002163
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one
SMILESCCC1(CC)COP(=O)(C(=O)C(C)(C)C)OC1
InChIInChI=1S/C12H23O4P/c1-6-12(7-2)8-15-17(14,16-9-12)10(13)11(3,4)5/h6-9H2,1-5H3
InChIKeyXBZKHKZPQLDGAX-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
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 1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one (CID 23002163) is 1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one is CCC1(CC)COP(=O)(C(=O)C(C)(C)C)OC1.
What is the InChIKey of 1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is XBZKHKZPQLDGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O4P/c1-6-12(7-2)8-15-17(14,16-9-12)10(13)11(3,4)5/h6-9H2,1-5H3.
What are the key properties of 1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one?
1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 262.29 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-diethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 23002163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).