1-dimethoxyphosphoryl-3-methylbutan-1-one

C7H15O4P — CID 15315722

IUPAC1-dimethoxyphosphoryl-3-methylbutan-1-one
SMILESCOP(=O)(OC)C(=O)CC(C)C
InChIInChI=1S/C7H15O4P/c1-6(2)5-7(8)12(9,10-3)11-4/h6H,5H2,1-4H3
InChIKeyWJFAIINLYVEUNA-UHFFFAOYSA-N
MW194.17 g/mol
LogP2.05
Rot. Bonds5

About 1-dimethoxyphosphoryl-3-methylbutan-1-one

1-dimethoxyphosphoryl-3-methylbutan-1-one (PubChem CID 15315722) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3-methylbutan-1-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3-methylbutan-1-one
PubChem CID15315722
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name1-dimethoxyphosphoryl-3-methylbutan-1-one
SMILESCOP(=O)(OC)C(=O)CC(C)C
InChIInChI=1S/C7H15O4P/c1-6(2)5-7(8)12(9,10-3)11-4/h6H,5H2,1-4H3
InChIKeyWJFAIINLYVEUNA-UHFFFAOYSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 52.05
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-dimethoxyphosphoryl-3-methylbutan-1-one?
The IUPAC name of 1-dimethoxyphosphoryl-3-methylbutan-1-one (CID 15315722) is 1-dimethoxyphosphoryl-3-methylbutan-1-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3-methylbutan-1-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3-methylbutan-1-one is COP(=O)(OC)C(=O)CC(C)C.
What is the InChIKey of 1-dimethoxyphosphoryl-3-methylbutan-1-one?
The InChIKey is WJFAIINLYVEUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4P/c1-6(2)5-7(8)12(9,10-3)11-4/h6H,5H2,1-4H3.
What are the key properties of 1-dimethoxyphosphoryl-3-methylbutan-1-one?
1-dimethoxyphosphoryl-3-methylbutan-1-one has a molecular weight of 194.17 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3-methylbutan-1-one is sourced from PubChem (CID 15315722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).