1-chloro-1-diethoxyphosphorylbutan-2-one

C8H16ClO4P — CID 13428109

IUPAC1-chloro-1-diethoxyphosphorylbutan-2-one
SMILESCCOP(=O)(OCC)C(Cl)C(=O)CC
InChIInChI=1S/C8H16ClO4P/c1-4-7(10)8(9)14(11,12-5-2)13-6-3/h8H,4-6H2,1-3H3
InChIKeyTVSWPAUPWKNVFN-UHFFFAOYSA-N
MW242.64 g/mol
LogP2.80
Rot. Bonds7

About 1-chloro-1-diethoxyphosphorylbutan-2-one

1-chloro-1-diethoxyphosphorylbutan-2-one (PubChem CID 13428109) has the molecular formula C8H16ClO4P and a molecular weight of 242.64 g/mol. Its IUPAC name is 1-chloro-1-diethoxyphosphorylbutan-2-one.

Molecular Properties

Compound Name1-chloro-1-diethoxyphosphorylbutan-2-one
PubChem CID13428109
Molecular FormulaC8H16ClO4P
Molecular Weight242.64 g/mol
Exact Mass242.05
IUPAC Name1-chloro-1-diethoxyphosphorylbutan-2-one
SMILESCCOP(=O)(OCC)C(Cl)C(=O)CC
InChIInChI=1S/C8H16ClO4P/c1-4-7(10)8(9)14(11,12-5-2)13-6-3/h8H,4-6H2,1-3H3
InChIKeyTVSWPAUPWKNVFN-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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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Related Compounds

1-Chloro-1-dimethoxyphosphorylpropan-2-one
CID 22399756
Dimethyl-3-chloro-2-oxopropylphosphonate
CID 14957241
Diethyl (3-chloro-2-oxopropyl)phosphonate
CID 2773691
1-Chloro-1-diethoxyphosphorylpropan-2-one
CID 11368182
1-Chloro-1-diethoxyphosphoryl-3-methylbutan-2-one
CID 12393891
3-Chloro-3-diethoxyphosphorylbutan-2-one
CID 86044096
Dimethyl 6-chloro-2-oxohexylphosphonate
CID 44220860
2-Chloro-3-di(propan-2-yloxy)phosphorylpropanal
CID 57256561
1-Chloro-3-dibutoxyphosphorylpropan-2-one
CID 11254630
4-Chloro-1-diethoxyphosphorylbutan-1-one
CID 11507005
Diethyl (1-chloro-2-oxopentyl)phosphonate
CID 12393890
1-Chloro-1-diethoxyphosphoryl-3,3-dimethylbutan-2-one
CID 12393892

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-diethoxyphosphorylbutan-2-one?
The IUPAC name of 1-chloro-1-diethoxyphosphorylbutan-2-one (CID 13428109) is 1-chloro-1-diethoxyphosphorylbutan-2-one.
What is the SMILES notation for 1-chloro-1-diethoxyphosphorylbutan-2-one?
The canonical SMILES for 1-chloro-1-diethoxyphosphorylbutan-2-one is CCOP(=O)(OCC)C(Cl)C(=O)CC.
What is the InChIKey of 1-chloro-1-diethoxyphosphorylbutan-2-one?
The InChIKey is TVSWPAUPWKNVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO4P/c1-4-7(10)8(9)14(11,12-5-2)13-6-3/h8H,4-6H2,1-3H3.
What are the key properties of 1-chloro-1-diethoxyphosphorylbutan-2-one?
1-chloro-1-diethoxyphosphorylbutan-2-one has a molecular weight of 242.64 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-diethoxyphosphorylbutan-2-one is sourced from PubChem (CID 13428109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).