methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate

C16H24O3Sn — CID 58560479

IUPACmethyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate
SMILESCOC(=O)C(CC(C)=O)Cc1ccc([Sn](C)(C)C)cc1
InChIInChI=1S/C13H15O3.3CH3.Sn/c1-10(14)8-12(13(15)16-2)9-11-6-4-3-5-7-11;;;;/h4-7,12H,8-9H2,1-2H3;3*1H3;
InChIKeyQDMLFTDTOQKTLO-UHFFFAOYSA-N
MW383.08 g/mol
LogP2.54
Rot. Bonds6

About methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate

methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate (PubChem CID 58560479) has the molecular formula C16H24O3Sn and a molecular weight of 383.08 g/mol. Its IUPAC name is methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate
PubChem CID58560479
Molecular FormulaC16H24O3Sn
Molecular Weight383.08 g/mol
Exact Mass384.07
IUPAC Namemethyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate
SMILESCOC(=O)C(CC(C)=O)Cc1ccc([Sn](C)(C)C)cc1
InChIInChI=1S/C13H15O3.3CH3.Sn/c1-10(14)8-12(13(15)16-2)9-11-6-4-3-5-7-11;;;;/h4-7,12H,8-9H2,1-2H3;3*1H3;
InChIKeyQDMLFTDTOQKTLO-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.08
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate
CID 58560555
methyl 4-oxo-2-[(4-phenanthren-9-ylphenyl)methyl]pentanoate
CID 58560275
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate
CID 156849990
methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
CID 43148220
3-benzylhexane-2,5-dione
CID 58379257
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate?
The IUPAC name of methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate (CID 58560479) is methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate.
What is the SMILES notation for methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate?
The canonical SMILES for methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate is COC(=O)C(CC(C)=O)Cc1ccc([Sn](C)(C)C)cc1.
What is the InChIKey of methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate?
The InChIKey is QDMLFTDTOQKTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15O3.3CH3.Sn/c1-10(14)8-12(13(15)16-2)9-11-6-4-3-5-7-11;;;;/h4-7,12H,8-9H2,1-2H3;3*1H3;.
What are the key properties of methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate?
methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate has a molecular weight of 383.08 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-[(4-trimethylstannylphenyl)methyl]pentanoate is sourced from PubChem (CID 58560479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).