4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid

C12H16O3S — CID 81157455

IUPAC4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1cc(C)c(C(=O)CC(C)(C)C(=O)O)s1
InChIInChI=1S/C12H16O3S/c1-7-5-8(2)16-10(7)9(13)6-12(3,4)11(14)15/h5H,6H2,1-4H3,(H,14,15)
InChIKeyPHECTNMEOXYNQJ-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.05
Rot. Bonds4

About 4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 81157455) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID81157455
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1cc(C)c(C(=O)CC(C)(C)C(=O)O)s1
InChIInChI=1S/C12H16O3S/c1-7-5-8(2)16-10(7)9(13)6-12(3,4)11(14)15/h5H,6H2,1-4H3,(H,14,15)
InChIKeyPHECTNMEOXYNQJ-UHFFFAOYSA-N
XLogP3.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethylthiophene-2-carboxylic acid
CID 819558
4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 102763256
4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 79996886
1-(3,5-dimethylthiophen-2-yl)-4-methylpentan-1-one
CID 81156374
2-(4-chlorophenyl)-1-(3,5-dimethylthiophen-2-yl)ethanone
CID 81157445
4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727274
4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727267
3,5-dimethylthiophene-2-carboxamide;ethane;toluene
CID 142861062
4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 107699577
4-(4-hydroxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 19884804
tert-butyl N-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]carbamate
CID 58458787
4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
CID 23549316

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 81157455) is 4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid is Cc1cc(C)c(C(=O)CC(C)(C)C(=O)O)s1.
What is the InChIKey of 4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is PHECTNMEOXYNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-7-5-8(2)16-10(7)9(13)6-12(3,4)11(14)15/h5H,6H2,1-4H3,(H,14,15).
What are the key properties of 4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 240.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 81157455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).