methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate

C16H20O4Se — CID 15273985

IUPACmethyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate
SMILESCOC(=O)CCC1COCC1CC(=O)[Se]c1ccccc1
InChIInChI=1S/C16H20O4Se/c1-19-15(17)8-7-12-10-20-11-13(12)9-16(18)21-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
InChIKeyXMKHKFJVANBLMX-UHFFFAOYSA-N
MW355.29 g/mol
LogP1.15
Rot. Bonds7

About methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate

methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate (PubChem CID 15273985) has the molecular formula C16H20O4Se and a molecular weight of 355.29 g/mol. Its IUPAC name is methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate
PubChem CID15273985
Molecular FormulaC16H20O4Se
Molecular Weight355.29 g/mol
Exact Mass356.05
IUPAC Namemethyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate
SMILESCOC(=O)CCC1COCC1CC(=O)[Se]c1ccccc1
InChIInChI=1S/C16H20O4Se/c1-19-15(17)8-7-12-10-20-11-13(12)9-16(18)21-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
InChIKeyXMKHKFJVANBLMX-UHFFFAOYSA-N
XLogP1.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3,4-dibenzyloxolan-2-one
CID 11448508
2,3-Dibenzylbutyrolactone
CID 14546897
3-(2-Methyl-1-phenylpropyl)oxolan-2-one
CID 14967532
3-Benzyl-2-methylbutyrolactone
CID 86193814
Glutaric acid, isobutyl 3-phenylpropyl ester
CID 91710067
Glutaric acid, isohexyl 3-phenylpropyl ester
CID 91710070
Pimelic acid, isobutyl 3-phenylpropyl ester
CID 91710143
Glutaric acid, ethyl 5-methoxy-3-phenylpentyl ester
CID 91718799
Glutaric acid, 5-methoxy-3-phenylpentyl propyl ester
CID 91718800
Sebacic acid, 5-methoxy-3-phenylpentyl propyl ester
CID 91718871
Sebacic acid, isobutyl 5-methoxy-3-phenylpentyl ester
CID 91718872
Sebacic acid, butyl 5-methoxy-3-phenylpentyl ester
CID 91718873

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate?
The IUPAC name of methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate (CID 15273985) is methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate?
The canonical SMILES for methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate is COC(=O)CCC1COCC1CC(=O)[Se]c1ccccc1.
What is the InChIKey of methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate?
The InChIKey is XMKHKFJVANBLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4Se/c1-19-15(17)8-7-12-10-20-11-13(12)9-16(18)21-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3.
What are the key properties of methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate?
methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate has a molecular weight of 355.29 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-oxo-2-phenylselanylethyl)oxolan-3-yl]propanoate is sourced from PubChem (CID 15273985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).