3,3-dimethyl-1-phenylselanylbutan-2-one

C12H16OSe — CID 11357271

IUPAC3,3-dimethyl-1-phenylselanylbutan-2-one
SMILESCC(C)(C)C(=O)C[Se]c1ccccc1
InChIInChI=1S/C12H16OSe/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyNGCSNXLPGXYYKL-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.05
Rot. Bonds3

About 3,3-dimethyl-1-phenylselanylbutan-2-one

3,3-dimethyl-1-phenylselanylbutan-2-one (PubChem CID 11357271) has the molecular formula C12H16OSe and a molecular weight of 255.22 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenylselanylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-phenylselanylbutan-2-one
PubChem CID11357271
Molecular FormulaC12H16OSe
Molecular Weight255.22 g/mol
Exact Mass256.04
IUPAC Name3,3-dimethyl-1-phenylselanylbutan-2-one
SMILESCC(C)(C)C(=O)C[Se]c1ccccc1
InChIInChI=1S/C12H16OSe/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyNGCSNXLPGXYYKL-UHFFFAOYSA-N
XLogP2.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-5-phenylselanylpentanoate
CID 13004959
4-methyl-5-phenylselanylpentan-2-one
CID 87872805
4-phenyl-1-phenylselanylbut-3-yn-2-one
CID 146165168
1-(3-methoxyphenyl)-2-phenylselanylethanone
CID 168868534
1-(2-bromophenyl)-3,3-dimethylbutan-2-one
CID 59617524
(2S)-2-hydroxy-4,4-dimethyl-2-phenylpentan-3-one
CID 13275946
(Z)-2,2,6-trimethyl-7-phenylhept-6-en-3-one
CID 10376576
1-diphenylphosphoryl-3,3-dimethylbutan-2-one
CID 2752007
(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
CID 19850748
4,4-dimethyl-1-phenylselanylpent-1-yn-3-one
CID 15373265
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233
3-phenylselanylpropanoyl chloride
CID 14105312

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenylselanylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-phenylselanylbutan-2-one (CID 11357271) is 3,3-dimethyl-1-phenylselanylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-phenylselanylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-phenylselanylbutan-2-one is CC(C)(C)C(=O)C[Se]c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-phenylselanylbutan-2-one?
The InChIKey is NGCSNXLPGXYYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OSe/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-phenylselanylbutan-2-one?
3,3-dimethyl-1-phenylselanylbutan-2-one has a molecular weight of 255.22 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenylselanylbutan-2-one is sourced from PubChem (CID 11357271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).