4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one

C9H17O5P — CID 123882362

IUPAC4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one
SMILESCC(=O)CCOP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C9H17O5P/c1-8(10)4-5-12-15(11)13-6-9(2,3)7-14-15/h4-7H2,1-3H3
InChIKeyKMRWVTAJJFUONX-UHFFFAOYSA-N
MW236.20 g/mol
LogP2.16
Rot. Bonds4

About 4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one

4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one (PubChem CID 123882362) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one.

Molecular Properties

Compound Name4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one
PubChem CID123882362
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Name4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one
SMILESCC(=O)CCOP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C9H17O5P/c1-8(10)4-5-12-15(11)13-6-9(2,3)7-14-15/h4-7H2,1-3H3
InChIKeyKMRWVTAJJFUONX-UHFFFAOYSA-N
XLogP2.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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 4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one?
The IUPAC name of 4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one (CID 123882362) is 4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one.
What is the SMILES notation for 4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one?
The canonical SMILES for 4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one is CC(=O)CCOP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one?
The InChIKey is KMRWVTAJJFUONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O5P/c1-8(10)4-5-12-15(11)13-6-9(2,3)7-14-15/h4-7H2,1-3H3.
What are the key properties of 4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one?
4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one has a molecular weight of 236.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]butan-2-one is sourced from PubChem (CID 123882362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).