3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one

C9H17O5P — CID 15580126

IUPAC3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one
SMILESCC(=O)C(C)OP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C9H17O5P/c1-7(10)8(2)14-15(11)12-5-9(3,4)6-13-15/h8H,5-6H2,1-4H3
InChIKeyNDZLTJOIZJLJMH-UHFFFAOYSA-N
MW236.20 g/mol
LogP2.16
Rot. Bonds3

About 3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one

3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one (PubChem CID 15580126) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one.

Molecular Properties

Compound Name3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one
PubChem CID15580126
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Name3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one
SMILESCC(=O)C(C)OP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C9H17O5P/c1-7(10)8(2)14-15(11)12-5-9(3,4)6-13-15/h8H,5-6H2,1-4H3
InChIKeyNDZLTJOIZJLJMH-UHFFFAOYSA-N
XLogP2.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one?
The IUPAC name of 3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one (CID 15580126) is 3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one.
What is the SMILES notation for 3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one?
The canonical SMILES for 3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one is CC(=O)C(C)OP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one?
The InChIKey is NDZLTJOIZJLJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O5P/c1-7(10)8(2)14-15(11)12-5-9(3,4)6-13-15/h8H,5-6H2,1-4H3.
What are the key properties of 3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one?
3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one has a molecular weight of 236.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)oxy]butan-2-one is sourced from PubChem (CID 15580126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).