1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one

C8H15O3P — CID 173414736

IUPAC1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one
SMILESCCC(=O)P1OCC(C)(C)CO1
InChIInChI=1S/C8H15O3P/c1-4-7(9)12-10-5-8(2,3)6-11-12/h4-6H2,1-3H3
InChIKeyQRGDRJFMBUGUFO-UHFFFAOYSA-N
MW190.18 g/mol
LogP2.31
Rot. Bonds2

About 1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one

1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one (PubChem CID 173414736) has the molecular formula C8H15O3P and a molecular weight of 190.18 g/mol. Its IUPAC name is 1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one
PubChem CID173414736
Molecular FormulaC8H15O3P
Molecular Weight190.18 g/mol
Exact Mass190.08
IUPAC Name1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one
SMILESCCC(=O)P1OCC(C)(C)CO1
InChIInChI=1S/C8H15O3P/c1-4-7(9)12-10-5-8(2,3)6-11-12/h4-6H2,1-3H3
InChIKeyQRGDRJFMBUGUFO-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-2-one
CID 10877931
2-(2-methoxyethoxy)-5,5-dimethyl-1,3,2-dioxaphosphinane
CID 591931
2,5,5,8,11,11-hexamethyl-1,3,7,9-tetraoxa-2,8-diphosphacyclododecane
CID 23420038
2-butoxy-5,5-dimethyl-1,3,2-dioxaphosphinane
CID 549749
2-[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)amino]ethanol
CID 143722470
5,5-dimethyl-2-[[2,4,5-tris[(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)methyl]phenyl]methyl]-1,3,2-dioxaphosphinane
CID 161443565
2-(2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)acetic acid
CID 90101736
[(2S)-2-methyloxiran-2-yl]methyl propanoate
CID 100919091
2-(cyclohexanecarbonyl)-5-methyl-5-propyl-1,3,2-dioxaphosphinan-4-one
CID 141060494
2,2-diethyl-5,5-dimethyl-1,3-dioxane
CID 15146979
ethyl 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)butanoate
CID 15181700
(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methanol
CID 18981617

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one?
The IUPAC name of 1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one (CID 173414736) is 1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one.
What is the SMILES notation for 1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one?
The canonical SMILES for 1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one is CCC(=O)P1OCC(C)(C)CO1.
What is the InChIKey of 1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one?
The InChIKey is QRGDRJFMBUGUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O3P/c1-4-7(9)12-10-5-8(2,3)6-11-12/h4-6H2,1-3H3.
What are the key properties of 1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one?
1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one has a molecular weight of 190.18 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-1,3,2-dioxaphosphinan-2-yl)propan-1-one is sourced from PubChem (CID 173414736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).