5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid

C11H14O6S — CID 171895444

IUPAC5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid
SMILESCOC(=O)CC(O)C(O)c1sc(C(=O)O)cc1C
InChIInChI=1S/C11H14O6S/c1-5-3-7(11(15)16)18-10(5)9(14)6(12)4-8(13)17-2/h3,6,9,12,14H,4H2,1-2H3,(H,15,16)
InChIKeyXRHNSLSVYHHYFL-UHFFFAOYSA-N
MW274.29 g/mol
LogP0.71
Rot. Bonds5

About 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid

5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 171895444) has the molecular formula C11H14O6S and a molecular weight of 274.29 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid
PubChem CID171895444
Molecular FormulaC11H14O6S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid
SMILESCOC(=O)CC(O)C(O)c1sc(C(=O)O)cc1C
InChIInChI=1S/C11H14O6S/c1-5-3-7(11(15)16)18-10(5)9(14)6(12)4-8(13)17-2/h3,6,9,12,14H,4H2,1-2H3,(H,15,16)
InChIKeyXRHNSLSVYHHYFL-UHFFFAOYSA-N
XLogP0.71
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-acetamido-1,2-dihydroxypropyl)-4-methylthiophene-2-carboxylic acid
CID 170829911
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
CID 171896155
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
methyl 3,4-dihydroxy-4-[4-(hydroxymethyl)-2-methylphenyl]butanoate
CID 171895537
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
methyl 4-(4-amino-5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171895606
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid (CID 171895444) is 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid is COC(=O)CC(O)C(O)c1sc(C(=O)O)cc1C.
What is the InChIKey of 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is XRHNSLSVYHHYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6S/c1-5-3-7(11(15)16)18-10(5)9(14)6(12)4-8(13)17-2/h3,6,9,12,14H,4H2,1-2H3,(H,15,16).
What are the key properties of 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid?
5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 274.29 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 171895444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).