4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid

C11H13BrO3S — CID 79996886

IUPAC4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1cc(C(=O)CC(C)(C)C(=O)O)sc1Br
InChIInChI=1S/C11H13BrO3S/c1-6-4-8(16-9(6)12)7(13)5-11(2,3)10(14)15/h4H,5H2,1-3H3,(H,14,15)
InChIKeyAKHQMARJGCCRHN-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.50
Rot. Bonds4

About 4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 79996886) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID79996886
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1cc(C(=O)CC(C)(C)C(=O)O)sc1Br
InChIInChI=1S/C11H13BrO3S/c1-6-4-8(16-9(6)12)7(13)5-11(2,3)10(14)15/h4H,5H2,1-3H3,(H,14,15)
InChIKeyAKHQMARJGCCRHN-UHFFFAOYSA-N
XLogP3.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-Dimethylthien-3-yl)-4-oxobutanoic acid
CID 298611
Benzeneacetic acid, 4-((5-bromo-2-thienyl)carbonyl)-alpha-methyl-
CID 3060061
2-Thiophenebutanoic acid, 5-bromo-alpha,gamma-dioxo-
CID 510822
4-(2,5-Dimethyl-3-thienyl)-2,4-dioxo-butanoic acid
CID 510845
3-(5-Bromothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 62738842
5-Bromo-4-hexylthiophene-2-carboxylic acid
CID 16096784
2-Thiophenebutanoic acid, 3,5-dimethyl-alpha,gamma-dioxo-
CID 510817
Methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate
CID 2837701
gamma-(2,5-Di-t-butyl-3-thenoyl)butyric acid
CID 751059
beta-(2,5-Di-t-butyl-3-thenoyl)propionic acid
CID 24103189
5-Bromo-4-dodecylthiophene-2-carboxylic acid
CID 139254642
5-(5-Bromo-2-methylthiophen-3-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 65633002

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 79996886) is 4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid is Cc1cc(C(=O)CC(C)(C)C(=O)O)sc1Br.
What is the InChIKey of 4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is AKHQMARJGCCRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-6-4-8(16-9(6)12)7(13)5-11(2,3)10(14)15/h4H,5H2,1-3H3,(H,14,15).
What are the key properties of 4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 305.19 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 79996886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).