methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate

C13H15BrO3 — CID 146011126

IUPACmethyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1c(C)cc(Br)cc1C
InChIInChI=1S/C13H15BrO3/c1-8-6-10(14)7-9(2)13(8)11(15)4-5-12(16)17-3/h6-7H,4-5H2,1-3H3
InChIKeyKSPHBDMONFTUNK-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.20
Rot. Bonds4

About methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate

methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate (PubChem CID 146011126) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
PubChem CID146011126
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namemethyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1c(C)cc(Br)cc1C
InChIInChI=1S/C13H15BrO3/c1-8-6-10(14)7-9(2)13(8)11(15)4-5-12(16)17-3/h6-7H,4-5H2,1-3H3
InChIKeyKSPHBDMONFTUNK-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(4-bromo-2,6-dimethylphenyl)-5-oxopentanoate
CID 146011138
methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552645
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552629
methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate
CID 96710199
1-(4-bromo-2,6-dimethylphenyl)-3-phenylpropan-1-one
CID 146011150
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
methyl 4-bromo-2-ethyl-6-methylbenzoate
CID 130064455
methyl 4-(2-methylnaphthalen-1-yl)-4-oxobutanoate
CID 82550346
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
CID 139531530
methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate
CID 171023295

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate (CID 146011126) is methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1c(C)cc(Br)cc1C.
What is the InChIKey of methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate?
The InChIKey is KSPHBDMONFTUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-8-6-10(14)7-9(2)13(8)11(15)4-5-12(16)17-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate?
methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate has a molecular weight of 299.16 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 146011126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).