1-dimethoxyphosphoryl-4-phenylbutan-2-one

C12H17O4P — CID 2733973

IUPAC1-dimethoxyphosphoryl-4-phenylbutan-2-one
SMILESCOP(=O)(CC(=O)CCc1ccccc1)OC
InChIInChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyONYIBVIIOCEBIV-UHFFFAOYSA-N
MW256.24 g/mol
LogP2.67
Rot. Bonds7

About 1-dimethoxyphosphoryl-4-phenylbutan-2-one

1-dimethoxyphosphoryl-4-phenylbutan-2-one (PubChem CID 2733973) has the molecular formula C12H17O4P and a molecular weight of 256.24 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-4-phenylbutan-2-one
PubChem CID2733973
Molecular FormulaC12H17O4P
Molecular Weight256.24 g/mol
Exact Mass256.09
IUPAC Name1-dimethoxyphosphoryl-4-phenylbutan-2-one
SMILESCOP(=O)(CC(=O)CCc1ccccc1)OC
InChIInChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyONYIBVIIOCEBIV-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 52.67
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 1-dimethoxyphosphoryl-4-phenylbutan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-4-phenylbutan-2-one (CID 2733973) is 1-dimethoxyphosphoryl-4-phenylbutan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-4-phenylbutan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-4-phenylbutan-2-one is COP(=O)(CC(=O)CCc1ccccc1)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-4-phenylbutan-2-one?
The InChIKey is ONYIBVIIOCEBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of 1-dimethoxyphosphoryl-4-phenylbutan-2-one?
1-dimethoxyphosphoryl-4-phenylbutan-2-one has a molecular weight of 256.24 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-4-phenylbutan-2-one is sourced from PubChem (CID 2733973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).