1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one

C9H17O4P — CID 23001992

IUPAC1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
SMILESCC1CC(C)OP(=O)(C(=O)C(C)C)O1
InChIInChI=1S/C9H17O4P/c1-6(2)9(10)14(11)12-7(3)5-8(4)13-14/h6-8H,5H2,1-4H3
InChIKeyTZGRGUYJDOJGFN-UHFFFAOYSA-N
MW220.20 g/mol
LogP2.58
Rot. Bonds2

About 1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one

1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one (PubChem CID 23001992) has the molecular formula C9H17O4P and a molecular weight of 220.20 g/mol. Its IUPAC name is 1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
PubChem CID23001992
Molecular FormulaC9H17O4P
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
SMILESCC1CC(C)OP(=O)(C(=O)C(C)C)O1
InChIInChI=1S/C9H17O4P/c1-6(2)9(10)14(11)12-7(3)5-8(4)13-14/h6-8H,5H2,1-4H3
InChIKeyTZGRGUYJDOJGFN-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one (CID 23001992) is 1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one is CC1CC(C)OP(=O)(C(=O)C(C)C)O1.
What is the InChIKey of 1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one?
The InChIKey is TZGRGUYJDOJGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O4P/c1-6(2)9(10)14(11)12-7(3)5-8(4)13-14/h6-8H,5H2,1-4H3.
What are the key properties of 1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one?
1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one has a molecular weight of 220.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 23001992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).