methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate

C12H14Br2O2 — CID 171077124

IUPACmethyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
SMILESCOC(=O)C(C)(CCBr)c1cccc(Br)c1
InChIInChI=1S/C12H14Br2O2/c1-12(6-7-13,11(15)16-2)9-4-3-5-10(14)8-9/h3-5,8H,6-7H2,1-2H3
InChIKeyWKUIMXHISSSBRW-UHFFFAOYSA-N
MW350.05 g/mol
LogP3.66
Rot. Bonds4

About methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate

methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate (PubChem CID 171077124) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
PubChem CID171077124
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Namemethyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
SMILESCOC(=O)C(C)(CCBr)c1cccc(Br)c1
InChIInChI=1S/C12H14Br2O2/c1-12(6-7-13,11(15)16-2)9-4-3-5-10(14)8-9/h3-5,8H,6-7H2,1-2H3
InChIKeyWKUIMXHISSSBRW-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate
CID 171078312
methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate
CID 171079543
methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
CID 171076715
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
CID 125050386
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
CID 171077988
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate?
The IUPAC name of methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate (CID 171077124) is methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate.
What is the SMILES notation for methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate?
The canonical SMILES for methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate is COC(=O)C(C)(CCBr)c1cccc(Br)c1.
What is the InChIKey of methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate?
The InChIKey is WKUIMXHISSSBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-12(6-7-13,11(15)16-2)9-4-3-5-10(14)8-9/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate?
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate has a molecular weight of 350.05 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate is sourced from PubChem (CID 171077124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).