methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate

C15H18O5Se — CID 10642058

IUPACmethyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate
SMILESCOC(=O)CCC(COC(C)=O)C(=O)[Se]c1ccccc1
InChIInChI=1S/C15H18O5Se/c1-11(16)20-10-12(8-9-14(17)19-2)15(18)21-13-6-4-3-5-7-13/h3-7,12H,8-10H2,1-2H3
InChIKeyDULRXWMMLSXWKQ-UHFFFAOYSA-N
MW357.26 g/mol
LogP0.68
Rot. Bonds8

About methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate

methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate (PubChem CID 10642058) has the molecular formula C15H18O5Se and a molecular weight of 357.26 g/mol. Its IUPAC name is methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate.

Molecular Properties

Compound Namemethyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate
PubChem CID10642058
Molecular FormulaC15H18O5Se
Molecular Weight357.26 g/mol
Exact Mass358.03
IUPAC Namemethyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate
SMILESCOC(=O)CCC(COC(C)=O)C(=O)[Se]c1ccccc1
InChIInChI=1S/C15H18O5Se/c1-11(16)20-10-12(8-9-14(17)19-2)15(18)21-13-6-4-3-5-7-13/h3-7,12H,8-10H2,1-2H3
InChIKeyDULRXWMMLSXWKQ-UHFFFAOYSA-N
XLogP0.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate?
The IUPAC name of methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate (CID 10642058) is methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate.
What is the SMILES notation for methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate?
The canonical SMILES for methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate is COC(=O)CCC(COC(C)=O)C(=O)[Se]c1ccccc1.
What is the InChIKey of methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate?
The InChIKey is DULRXWMMLSXWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5Se/c1-11(16)20-10-12(8-9-14(17)19-2)15(18)21-13-6-4-3-5-7-13/h3-7,12H,8-10H2,1-2H3.
What are the key properties of methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate?
methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate has a molecular weight of 357.26 g/mol, XLogP of 0.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(acetyloxymethyl)-5-oxo-5-phenylselanylpentanoate is sourced from PubChem (CID 10642058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).