4-chloro-1-diethoxyphosphorylbutan-1-one

C8H16ClO4P — CID 11507005

IUPAC4-chloro-1-diethoxyphosphorylbutan-1-one
SMILESCCOP(=O)(OCC)C(=O)CCCCl
InChIInChI=1S/C8H16ClO4P/c1-3-12-14(11,13-4-2)8(10)6-5-7-9/h3-7H2,1-2H3
InChIKeyVJYWJLDJUWUBES-UHFFFAOYSA-N
MW242.64 g/mol
LogP2.80
Rot. Bonds8

About 4-chloro-1-diethoxyphosphorylbutan-1-one

4-chloro-1-diethoxyphosphorylbutan-1-one (PubChem CID 11507005) has the molecular formula C8H16ClO4P and a molecular weight of 242.64 g/mol. Its IUPAC name is 4-chloro-1-diethoxyphosphorylbutan-1-one.

Molecular Properties

Compound Name4-chloro-1-diethoxyphosphorylbutan-1-one
PubChem CID11507005
Molecular FormulaC8H16ClO4P
Molecular Weight242.64 g/mol
Exact Mass242.05
IUPAC Name4-chloro-1-diethoxyphosphorylbutan-1-one
SMILESCCOP(=O)(OCC)C(=O)CCCCl
InChIInChI=1S/C8H16ClO4P/c1-3-12-14(11,13-4-2)8(10)6-5-7-9/h3-7H2,1-2H3
InChIKeyVJYWJLDJUWUBES-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-diethoxyphosphorylbutan-1-one?
The IUPAC name of 4-chloro-1-diethoxyphosphorylbutan-1-one (CID 11507005) is 4-chloro-1-diethoxyphosphorylbutan-1-one.
What is the SMILES notation for 4-chloro-1-diethoxyphosphorylbutan-1-one?
The canonical SMILES for 4-chloro-1-diethoxyphosphorylbutan-1-one is CCOP(=O)(OCC)C(=O)CCCCl.
What is the InChIKey of 4-chloro-1-diethoxyphosphorylbutan-1-one?
The InChIKey is VJYWJLDJUWUBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO4P/c1-3-12-14(11,13-4-2)8(10)6-5-7-9/h3-7H2,1-2H3.
What are the key properties of 4-chloro-1-diethoxyphosphorylbutan-1-one?
4-chloro-1-diethoxyphosphorylbutan-1-one has a molecular weight of 242.64 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-diethoxyphosphorylbutan-1-one is sourced from PubChem (CID 11507005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).