1-diethoxyphosphorylpropan-2-one

C7H15O4P — CID 14028

IUPAC1-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(CC(C)=O)OCC
InChIInChI=1S/C7H15O4P/c1-4-10-12(9,11-5-2)6-7(3)8/h4-6H2,1-3H3
InChIKeyRSAFKRSMGOSHRK-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.84
Rot. Bonds6

About 1-diethoxyphosphorylpropan-2-one

1-diethoxyphosphorylpropan-2-one (PubChem CID 14028) has the molecular formula C7H15O4P and a molecular weight of 194.17 g/mol. Its IUPAC name is 1-diethoxyphosphorylpropan-2-one.

Molecular Properties

Compound Name1-diethoxyphosphorylpropan-2-one
PubChem CID14028
Molecular FormulaC7H15O4P
Molecular Weight194.17 g/mol
Exact Mass194.07
IUPAC Name1-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(CC(C)=O)OCC
InChIInChI=1S/C7H15O4P/c1-4-10-12(9,11-5-2)6-7(3)8/h4-6H2,1-3H3
InChIKeyRSAFKRSMGOSHRK-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.84
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-diethoxyphosphorylpropan-2-one?
The IUPAC name of 1-diethoxyphosphorylpropan-2-one (CID 14028) is 1-diethoxyphosphorylpropan-2-one.
What is the SMILES notation for 1-diethoxyphosphorylpropan-2-one?
The canonical SMILES for 1-diethoxyphosphorylpropan-2-one is CCOP(=O)(CC(C)=O)OCC.
What is the InChIKey of 1-diethoxyphosphorylpropan-2-one?
The InChIKey is RSAFKRSMGOSHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O4P/c1-4-10-12(9,11-5-2)6-7(3)8/h4-6H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylpropan-2-one?
1-diethoxyphosphorylpropan-2-one has a molecular weight of 194.17 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylpropan-2-one is sourced from PubChem (CID 14028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).