4-dimethoxyphosphoryl-4-phenylbutan-2-one

C12H17O4P — CID 12642943

IUPAC4-dimethoxyphosphoryl-4-phenylbutan-2-one
SMILESCOP(=O)(OC)C(CC(C)=O)c1ccccc1
InChIInChI=1S/C12H17O4P/c1-10(13)9-12(17(14,15-2)16-3)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3
InChIKeyLQXPPVBGTXGNQI-UHFFFAOYSA-N
MW256.24 g/mol
LogP3.19
Rot. Bonds6

About 4-dimethoxyphosphoryl-4-phenylbutan-2-one

4-dimethoxyphosphoryl-4-phenylbutan-2-one (PubChem CID 12642943) has the molecular formula C12H17O4P and a molecular weight of 256.24 g/mol. Its IUPAC name is 4-dimethoxyphosphoryl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-dimethoxyphosphoryl-4-phenylbutan-2-one
PubChem CID12642943
Molecular FormulaC12H17O4P
Molecular Weight256.24 g/mol
Exact Mass256.09
IUPAC Name4-dimethoxyphosphoryl-4-phenylbutan-2-one
SMILESCOP(=O)(OC)C(CC(C)=O)c1ccccc1
InChIInChI=1S/C12H17O4P/c1-10(13)9-12(17(14,15-2)16-3)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3
InChIKeyLQXPPVBGTXGNQI-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 53.19
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 4-dimethoxyphosphoryl-4-phenylbutan-2-one?
The IUPAC name of 4-dimethoxyphosphoryl-4-phenylbutan-2-one (CID 12642943) is 4-dimethoxyphosphoryl-4-phenylbutan-2-one.
What is the SMILES notation for 4-dimethoxyphosphoryl-4-phenylbutan-2-one?
The canonical SMILES for 4-dimethoxyphosphoryl-4-phenylbutan-2-one is COP(=O)(OC)C(CC(C)=O)c1ccccc1.
What is the InChIKey of 4-dimethoxyphosphoryl-4-phenylbutan-2-one?
The InChIKey is LQXPPVBGTXGNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O4P/c1-10(13)9-12(17(14,15-2)16-3)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3.
What are the key properties of 4-dimethoxyphosphoryl-4-phenylbutan-2-one?
4-dimethoxyphosphoryl-4-phenylbutan-2-one has a molecular weight of 256.24 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethoxyphosphoryl-4-phenylbutan-2-one is sourced from PubChem (CID 12642943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).