5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid

C12H18O3S — CID 102980062

IUPAC5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid
SMILESCCCC(C)OCc1cc(C(=O)O)sc1C
InChIInChI=1S/C12H18O3S/c1-4-5-8(2)15-7-10-6-11(12(13)14)16-9(10)3/h6,8H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyBPXFDEFBRQELBL-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.46
Rot. Bonds6

About 5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid

5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid (PubChem CID 102980062) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid
PubChem CID102980062
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid
SMILESCCCC(C)OCc1cc(C(=O)O)sc1C
InChIInChI=1S/C12H18O3S/c1-4-5-8(2)15-7-10-6-11(12(13)14)16-9(10)3/h6,8H,4-5,7H2,1-3H3,(H,13,14)
InChIKeyBPXFDEFBRQELBL-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(ethoxymethyl)-5-methylthiophene-2-carboxylic acid
CID 80730360
4-(2,2-difluoroethoxymethyl)-5-methylthiophene-2-carboxylic acid
CID 82005014
2-methyl-N-[[5-methyl-4-(pentan-2-yloxymethyl)thiophen-2-yl]methyl]propan-2-amine
CID 102986908
5-methyl-4-(propan-2-yloxymethyl)thiophene-2-carbohydrazide
CID 80734538
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
CID 103261610
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80728058
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103498227
5-methyl-4-[(1-propylpyrazol-4-yl)oxymethyl]thiophene-2-carboxylic acid
CID 116799971
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylthiophene-2-carboxylic acid
CID 80724776

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid (CID 102980062) is 5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid is CCCC(C)OCc1cc(C(=O)O)sc1C.
What is the InChIKey of 5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid?
The InChIKey is BPXFDEFBRQELBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-4-5-8(2)15-7-10-6-11(12(13)14)16-9(10)3/h6,8H,4-5,7H2,1-3H3,(H,13,14).
What are the key properties of 5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid?
5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(pentan-2-yloxymethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 102980062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).