4-diethoxyphosphoryl-4-phenylbutan-2-one

C14H21O4P — CID 10541017

IUPAC4-diethoxyphosphoryl-4-phenylbutan-2-one
SMILESCCOP(=O)(OCC)C(CC(C)=O)c1ccccc1
InChIInChI=1S/C14H21O4P/c1-4-17-19(16,18-5-2)14(11-12(3)15)13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3
InChIKeyFTFGLHJAGOXIAG-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.97
Rot. Bonds8

About 4-diethoxyphosphoryl-4-phenylbutan-2-one

4-diethoxyphosphoryl-4-phenylbutan-2-one (PubChem CID 10541017) has the molecular formula C14H21O4P and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-diethoxyphosphoryl-4-phenylbutan-2-one
PubChem CID10541017
Molecular FormulaC14H21O4P
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name4-diethoxyphosphoryl-4-phenylbutan-2-one
SMILESCCOP(=O)(OCC)C(CC(C)=O)c1ccccc1
InChIInChI=1S/C14H21O4P/c1-4-17-19(16,18-5-2)14(11-12(3)15)13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3
InChIKeyFTFGLHJAGOXIAG-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.97
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-diethoxyphosphoryl-4-phenylbutan-2-one?
The IUPAC name of 4-diethoxyphosphoryl-4-phenylbutan-2-one (CID 10541017) is 4-diethoxyphosphoryl-4-phenylbutan-2-one.
What is the SMILES notation for 4-diethoxyphosphoryl-4-phenylbutan-2-one?
The canonical SMILES for 4-diethoxyphosphoryl-4-phenylbutan-2-one is CCOP(=O)(OCC)C(CC(C)=O)c1ccccc1.
What is the InChIKey of 4-diethoxyphosphoryl-4-phenylbutan-2-one?
The InChIKey is FTFGLHJAGOXIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O4P/c1-4-17-19(16,18-5-2)14(11-12(3)15)13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3.
What are the key properties of 4-diethoxyphosphoryl-4-phenylbutan-2-one?
4-diethoxyphosphoryl-4-phenylbutan-2-one has a molecular weight of 284.29 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-4-phenylbutan-2-one is sourced from PubChem (CID 10541017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).