methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate

C12H21BrO6Sn — CID 23330212

IUPACmethyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate
SMILESCOC(=O)CC[Sn](Br)(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/3C4H7O2.BrH.Sn/c3*1-3-4(5)6-2;;/h3*1,3H2,2H3;1H;/q;;;;+1/p-1
InChIKeyPYKKCHIAIGCXRR-UHFFFAOYSA-M
MW459.91 g/mol
LogP2.02
Rot. Bonds9

About methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate

methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate (PubChem CID 23330212) has the molecular formula C12H21BrO6Sn and a molecular weight of 459.91 g/mol. Its IUPAC name is methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate
PubChem CID23330212
Molecular FormulaC12H21BrO6Sn
Molecular Weight459.91 g/mol
Exact Mass459.95
IUPAC Namemethyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate
SMILESCOC(=O)CC[Sn](Br)(CCC(=O)OC)CCC(=O)OC
InChIInChI=1S/3C4H7O2.BrH.Sn/c3*1-3-4(5)6-2;;/h3*1,3H2,2H3;1H;/q;;;;+1/p-1
InChIKeyPYKKCHIAIGCXRR-UHFFFAOYSA-M
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl hexanedioate;molecular hydrogen
CID 173272620
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
dimethyl 9-oxooctadecanedioate
CID 544455
chromium;methyl butanoate
CID 174781983
methane;methyl 3-hydroxypropanoate
CID 165023436
methyl butanoate;tetrahydrochloride
CID 173289582

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate?
The IUPAC name of methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate (CID 23330212) is methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate.
What is the SMILES notation for methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate?
The canonical SMILES for methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate is COC(=O)CC[Sn](Br)(CCC(=O)OC)CCC(=O)OC.
What is the InChIKey of methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate?
The InChIKey is PYKKCHIAIGCXRR-UHFFFAOYSA-M. The full InChI is InChI=1S/3C4H7O2.BrH.Sn/c3*1-3-4(5)6-2;;/h3*1,3H2,2H3;1H;/q;;;;+1/p-1.
What are the key properties of methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate?
methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate has a molecular weight of 459.91 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bromo-bis(3-methoxy-3-oxopropyl)stannyl]propanoate is sourced from PubChem (CID 23330212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).