methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate

C14H17BrO3 — CID 146011138

IUPACmethyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1c(C)cc(Br)cc1C
InChIInChI=1S/C14H17BrO3/c1-9-7-11(15)8-10(2)14(9)12(16)5-4-6-13(17)18-3/h7-8H,4-6H2,1-3H3
InChIKeyJXXCPRGEZYPAPL-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.59
Rot. Bonds5

About methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate

methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate (PubChem CID 146011138) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate
PubChem CID146011138
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Namemethyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1c(C)cc(Br)cc1C
InChIInChI=1S/C14H17BrO3/c1-9-7-11(15)8-10(2)14(9)12(16)5-4-6-13(17)18-3/h7-8H,4-6H2,1-3H3
InChIKeyJXXCPRGEZYPAPL-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
CID 146011126
methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate
CID 96710201
methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate
CID 7237193
1-(4-bromo-2,6-dimethylphenyl)-3-phenylpropan-1-one
CID 146011150
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate
CID 61457360
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
methyl 4-bromo-2-ethyl-6-methylbenzoate
CID 130064455

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate?
The IUPAC name of methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate (CID 146011138) is methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate is COC(=O)CCCC(=O)c1c(C)cc(Br)cc1C.
What is the InChIKey of methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate?
The InChIKey is JXXCPRGEZYPAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-9-7-11(15)8-10(2)14(9)12(16)5-4-6-13(17)18-3/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate?
methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate has a molecular weight of 313.19 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate is sourced from PubChem (CID 146011138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).