3-chloro-3-diethoxyphosphorylbutan-2-one

C8H16ClO4P — CID 86044096

IUPAC3-chloro-3-diethoxyphosphorylbutan-2-one
SMILESCCOP(=O)(OCC)C(C)(Cl)C(C)=O
InChIInChI=1S/C8H16ClO4P/c1-5-12-14(11,13-6-2)8(4,9)7(3)10/h5-6H2,1-4H3
InChIKeyBIDMYSALUCMKPD-UHFFFAOYSA-N
MW242.64 g/mol
LogP2.80
Rot. Bonds6

About 3-chloro-3-diethoxyphosphorylbutan-2-one

3-chloro-3-diethoxyphosphorylbutan-2-one (PubChem CID 86044096) has the molecular formula C8H16ClO4P and a molecular weight of 242.64 g/mol. Its IUPAC name is 3-chloro-3-diethoxyphosphorylbutan-2-one.

Molecular Properties

Compound Name3-chloro-3-diethoxyphosphorylbutan-2-one
PubChem CID86044096
Molecular FormulaC8H16ClO4P
Molecular Weight242.64 g/mol
Exact Mass242.05
IUPAC Name3-chloro-3-diethoxyphosphorylbutan-2-one
SMILESCCOP(=O)(OCC)C(C)(Cl)C(C)=O
InChIInChI=1S/C8H16ClO4P/c1-5-12-14(11,13-6-2)8(4,9)7(3)10/h5-6H2,1-4H3
InChIKeyBIDMYSALUCMKPD-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 52.80
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'}

Analyze 3-chloro-3-diethoxyphosphorylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-diethoxyphosphorylbutan-2-one?
The IUPAC name of 3-chloro-3-diethoxyphosphorylbutan-2-one (CID 86044096) is 3-chloro-3-diethoxyphosphorylbutan-2-one.
What is the SMILES notation for 3-chloro-3-diethoxyphosphorylbutan-2-one?
The canonical SMILES for 3-chloro-3-diethoxyphosphorylbutan-2-one is CCOP(=O)(OCC)C(C)(Cl)C(C)=O.
What is the InChIKey of 3-chloro-3-diethoxyphosphorylbutan-2-one?
The InChIKey is BIDMYSALUCMKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO4P/c1-5-12-14(11,13-6-2)8(4,9)7(3)10/h5-6H2,1-4H3.
What are the key properties of 3-chloro-3-diethoxyphosphorylbutan-2-one?
3-chloro-3-diethoxyphosphorylbutan-2-one has a molecular weight of 242.64 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-diethoxyphosphorylbutan-2-one is sourced from PubChem (CID 86044096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).