4-methyl-5-phenylselanylpentan-2-one

C12H16OSe — CID 87872805

IUPAC4-methyl-5-phenylselanylpentan-2-one
SMILESCC(=O)CC(C)C[Se]c1ccccc1
InChIInChI=1S/C12H16OSe/c1-10(8-11(2)13)9-14-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyZSPMNRJBCAHPSX-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.05
Rot. Bonds5

About 4-methyl-5-phenylselanylpentan-2-one

4-methyl-5-phenylselanylpentan-2-one (PubChem CID 87872805) has the molecular formula C12H16OSe and a molecular weight of 255.22 g/mol. Its IUPAC name is 4-methyl-5-phenylselanylpentan-2-one.

Molecular Properties

Compound Name4-methyl-5-phenylselanylpentan-2-one
PubChem CID87872805
Molecular FormulaC12H16OSe
Molecular Weight255.22 g/mol
Exact Mass256.04
IUPAC Name4-methyl-5-phenylselanylpentan-2-one
SMILESCC(=O)CC(C)C[Se]c1ccccc1
InChIInChI=1S/C12H16OSe/c1-10(8-11(2)13)9-14-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyZSPMNRJBCAHPSX-UHFFFAOYSA-N
XLogP2.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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

4-methyl-5-phenylselanylpentanoic acid
CID 23379011
2-methylpropylselanylbenzene
CID 12544088
3-methyl-1-phenylselanylbutan-2-ol
CID 12504209
methyl (4R)-4-hydroxy-5-phenylselanylpentanoate
CID 101347275
(2S)-3-methyl-1-phenylselanylbutan-2-amine
CID 11572279
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
3,3-dimethyl-1-phenylselanylbutan-2-one
CID 11357271
(4S,5S)-4-methyl-5-phenylhexan-2-one
CID 102392446
4-methyl-5-(4-phenoxyphenyl)pentan-2-one
CID 83938966
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
4-diphenylphosphorylpentan-2-one
CID 13202508

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-phenylselanylpentan-2-one?
The IUPAC name of 4-methyl-5-phenylselanylpentan-2-one (CID 87872805) is 4-methyl-5-phenylselanylpentan-2-one.
What is the SMILES notation for 4-methyl-5-phenylselanylpentan-2-one?
The canonical SMILES for 4-methyl-5-phenylselanylpentan-2-one is CC(=O)CC(C)C[Se]c1ccccc1.
What is the InChIKey of 4-methyl-5-phenylselanylpentan-2-one?
The InChIKey is ZSPMNRJBCAHPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OSe/c1-10(8-11(2)13)9-14-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 4-methyl-5-phenylselanylpentan-2-one?
4-methyl-5-phenylselanylpentan-2-one has a molecular weight of 255.22 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-phenylselanylpentan-2-one is sourced from PubChem (CID 87872805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).