1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one

C13H25O4P — CID 23002001

IUPAC1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
SMILESCCCCC1(CC)COP(=O)(C(=O)C(C)C)OC1
InChIInChI=1S/C13H25O4P/c1-5-7-8-13(6-2)9-16-18(15,17-10-13)12(14)11(3)4/h11H,5-10H2,1-4H3
InChIKeySXUICJOENDPIMK-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.00
Rot. Bonds6

About 1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one

1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one (PubChem CID 23002001) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
PubChem CID23002001
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Name1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one
SMILESCCCCC1(CC)COP(=O)(C(=O)C(C)C)OC1
InChIInChI=1S/C13H25O4P/c1-5-7-8-13(6-2)9-16-18(15,17-10-13)12(14)11(3)4/h11H,5-10H2,1-4H3
InChIKeySXUICJOENDPIMK-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.00
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-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one (CID 23002001) is 1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one is CCCCC1(CC)COP(=O)(C(=O)C(C)C)OC1.
What is the InChIKey of 1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one?
The InChIKey is SXUICJOENDPIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O4P/c1-5-7-8-13(6-2)9-16-18(15,17-10-13)12(14)11(3)4/h11H,5-10H2,1-4H3.
What are the key properties of 1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one?
1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one has a molecular weight of 276.31 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butyl-5-ethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 23002001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).