1-diphenylphosphoryl-3,3-dimethylbutan-2-one

C18H21O2P — CID 2752007

IUPAC1-diphenylphosphoryl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H21O2P/c1-18(2,3)17(19)14-21(20,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
InChIKeyZUPMDUCYTDTNKV-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.62
Rot. Bonds4

About 1-diphenylphosphoryl-3,3-dimethylbutan-2-one

1-diphenylphosphoryl-3,3-dimethylbutan-2-one (PubChem CID 2752007) has the molecular formula C18H21O2P and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-diphenylphosphoryl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-diphenylphosphoryl-3,3-dimethylbutan-2-one
PubChem CID2752007
Molecular FormulaC18H21O2P
Molecular Weight300.34 g/mol
Exact Mass300.13
IUPAC Name1-diphenylphosphoryl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H21O2P/c1-18(2,3)17(19)14-21(20,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3
InChIKeyZUPMDUCYTDTNKV-UHFFFAOYSA-N
XLogP3.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-(1-diphenylphosphorylpropan-2-ylidene)hydroxylamine
CID 102093434
CID 102143449
CID 102143449
(E)-N,1-bis(diphenylphosphoryl)propan-2-imine
CID 10813717
[diphenylphosphorylmethyl(phenyl)phosphoryl]benzene;terbium(3+)
CID 170659309
2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 164684544
1-(3,4-dimethylphenyl)-2-diphenylphosphorylethanone
CID 174906691
(2R)-3-tert-butyl-2-dimethylsilyloxy-6-diphenylphosphoryl-5-oxohexanoic acid
CID 173295554
N-(2-diphenylphosphorylethyl)-2-methylpropan-2-amine
CID 15502817
[(2-diethylphosphoryl-2-methylpropyl)-phenylphosphoryl]benzene
CID 1378145
4-diphenylphosphoryl-3-methylbutan-2-one
CID 13202522
1,1,3,3-tetrakis(diphenylphosphorylmethyl)urea
CID 164745970
1,3-bis(diphenylphosphorylmethyl)urea
CID 164746016

Frequently Asked Questions

What is the IUPAC name of 1-diphenylphosphoryl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-diphenylphosphoryl-3,3-dimethylbutan-2-one (CID 2752007) is 1-diphenylphosphoryl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-diphenylphosphoryl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-diphenylphosphoryl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-diphenylphosphoryl-3,3-dimethylbutan-2-one?
The InChIKey is ZUPMDUCYTDTNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O2P/c1-18(2,3)17(19)14-21(20,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3.
What are the key properties of 1-diphenylphosphoryl-3,3-dimethylbutan-2-one?
1-diphenylphosphoryl-3,3-dimethylbutan-2-one has a molecular weight of 300.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenylphosphoryl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 2752007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).