1-chloro-1-diethoxyphosphorylpropan-2-one

C7H14ClO4P — CID 11368182

IUPAC1-chloro-1-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(OCC)C(Cl)C(C)=O
InChIInChI=1S/C7H14ClO4P/c1-4-11-13(10,12-5-2)7(8)6(3)9/h7H,4-5H2,1-3H3
InChIKeyWPKKJBZVQLLUCT-UHFFFAOYSA-N
MW228.61 g/mol
LogP2.41
Rot. Bonds6

About 1-chloro-1-diethoxyphosphorylpropan-2-one

1-chloro-1-diethoxyphosphorylpropan-2-one (PubChem CID 11368182) has the molecular formula C7H14ClO4P and a molecular weight of 228.61 g/mol. Its IUPAC name is 1-chloro-1-diethoxyphosphorylpropan-2-one.

Molecular Properties

Compound Name1-chloro-1-diethoxyphosphorylpropan-2-one
PubChem CID11368182
Molecular FormulaC7H14ClO4P
Molecular Weight228.61 g/mol
Exact Mass228.03
IUPAC Name1-chloro-1-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(OCC)C(Cl)C(C)=O
InChIInChI=1S/C7H14ClO4P/c1-4-11-13(10,12-5-2)7(8)6(3)9/h7H,4-5H2,1-3H3
InChIKeyWPKKJBZVQLLUCT-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.61
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-diethoxyphosphorylpropan-2-one?
The IUPAC name of 1-chloro-1-diethoxyphosphorylpropan-2-one (CID 11368182) is 1-chloro-1-diethoxyphosphorylpropan-2-one.
What is the SMILES notation for 1-chloro-1-diethoxyphosphorylpropan-2-one?
The canonical SMILES for 1-chloro-1-diethoxyphosphorylpropan-2-one is CCOP(=O)(OCC)C(Cl)C(C)=O.
What is the InChIKey of 1-chloro-1-diethoxyphosphorylpropan-2-one?
The InChIKey is WPKKJBZVQLLUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClO4P/c1-4-11-13(10,12-5-2)7(8)6(3)9/h7H,4-5H2,1-3H3.
What are the key properties of 1-chloro-1-diethoxyphosphorylpropan-2-one?
1-chloro-1-diethoxyphosphorylpropan-2-one has a molecular weight of 228.61 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-diethoxyphosphorylpropan-2-one is sourced from PubChem (CID 11368182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).