methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate

C13H17BrO2 — CID 171077022

IUPACmethyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
SMILESCOC(=O)C(C)(CCBr)c1cccc(C)c1
InChIInChI=1S/C13H17BrO2/c1-10-5-4-6-11(9-10)13(2,7-8-14)12(15)16-3/h4-6,9H,7-8H2,1-3H3
InChIKeyMNEXSUIIGHUTOO-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.21
Rot. Bonds4

About methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate

methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate (PubChem CID 171077022) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
PubChem CID171077022
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Namemethyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
SMILESCOC(=O)C(C)(CCBr)c1cccc(C)c1
InChIInChI=1S/C13H17BrO2/c1-10-5-4-6-11(9-10)13(2,7-8-14)12(15)16-3/h4-6,9H,7-8H2,1-3H3
InChIKeyMNEXSUIIGHUTOO-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.21
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-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
CID 171077988
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate
CID 59382405
ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate
CID 171078584

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate?
The IUPAC name of methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate (CID 171077022) is methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate.
What is the SMILES notation for methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate?
The canonical SMILES for methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate is COC(=O)C(C)(CCBr)c1cccc(C)c1.
What is the InChIKey of methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate?
The InChIKey is MNEXSUIIGHUTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-10-5-4-6-11(9-10)13(2,7-8-14)12(15)16-3/h4-6,9H,7-8H2,1-3H3.
What are the key properties of methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate?
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate has a molecular weight of 285.18 g/mol, XLogP of 3.21, 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-methyl-2-(3-methylphenyl)butanoate is sourced from PubChem (CID 171077022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).