methyl 4-oxo-5-phenylselanylpentanoate

C12H14O3Se — CID 13004959

IUPACmethyl 4-oxo-5-phenylselanylpentanoate
SMILESCOC(=O)CCC(=O)C[Se]c1ccccc1
InChIInChI=1S/C12H14O3Se/c1-15-12(14)8-7-10(13)9-16-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyKUBPBSSEVCLZKF-UHFFFAOYSA-N
MW285.20 g/mol
LogP0.96
Rot. Bonds6

About methyl 4-oxo-5-phenylselanylpentanoate

methyl 4-oxo-5-phenylselanylpentanoate (PubChem CID 13004959) has the molecular formula C12H14O3Se and a molecular weight of 285.20 g/mol. Its IUPAC name is methyl 4-oxo-5-phenylselanylpentanoate.

Molecular Properties

Compound Namemethyl 4-oxo-5-phenylselanylpentanoate
PubChem CID13004959
Molecular FormulaC12H14O3Se
Molecular Weight285.20 g/mol
Exact Mass286.01
IUPAC Namemethyl 4-oxo-5-phenylselanylpentanoate
SMILESCOC(=O)CCC(=O)C[Se]c1ccccc1
InChIInChI=1S/C12H14O3Se/c1-15-12(14)8-7-10(13)9-16-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyKUBPBSSEVCLZKF-UHFFFAOYSA-N
XLogP0.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-hydroxy-5-phenylselanylpentanoate
CID 101347275
acetic acid;chlorobenzene;dimethyl butanedioate
CID 174884752
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
3,3-dimethyl-1-phenylselanylbutan-2-one
CID 11357271
methyl (4E)-4-(phenylhydrazinylidene)pentanoate
CID 5355076
1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate
CID 101091968
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 5-hydroxy-4-oxo-5,5-diphenylpentanoate
CID 11609089
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
methyl 3-(4-chlorophenyl)selanylpropanoate
CID 71600478
N-(5-methoxy-2,5-dioxopentyl)-phenoxyphosphonamidic acid
CID 122698874
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-5-phenylselanylpentanoate?
The IUPAC name of methyl 4-oxo-5-phenylselanylpentanoate (CID 13004959) is methyl 4-oxo-5-phenylselanylpentanoate.
What is the SMILES notation for methyl 4-oxo-5-phenylselanylpentanoate?
The canonical SMILES for methyl 4-oxo-5-phenylselanylpentanoate is COC(=O)CCC(=O)C[Se]c1ccccc1.
What is the InChIKey of methyl 4-oxo-5-phenylselanylpentanoate?
The InChIKey is KUBPBSSEVCLZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3Se/c1-15-12(14)8-7-10(13)9-16-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of methyl 4-oxo-5-phenylselanylpentanoate?
methyl 4-oxo-5-phenylselanylpentanoate has a molecular weight of 285.20 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-5-phenylselanylpentanoate is sourced from PubChem (CID 13004959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).