bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate

C17H26O4S — CID 69303394

IUPACbis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate
SMILESCc1scc(C(=O)OCCC(C)C)c1C(=O)OCCC(C)C
InChIInChI=1S/C17H26O4S/c1-11(2)6-8-20-16(18)14-10-22-13(5)15(14)17(19)21-9-7-12(3)4/h10-12H,6-9H2,1-5H3
InChIKeyXUWRZUMVXYAEBY-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.46
Rot. Bonds8

About bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate

bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate (PubChem CID 69303394) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate
PubChem CID69303394
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Namebis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate
SMILESCc1scc(C(=O)OCCC(C)C)c1C(=O)OCCC(C)C
InChIInChI=1S/C17H26O4S/c1-11(2)6-8-20-16(18)14-10-22-13(5)15(14)17(19)21-9-7-12(3)4/h10-12H,6-9H2,1-5H3
InChIKeyXUWRZUMVXYAEBY-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate
CID 140513739
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3-methylbutyl 2,5-dimethylfuran-3-carboxylate
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6-[2-carboxy-3,4,5-tris(3-methylbutoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174864431
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476
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CID 66373104
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CID 91719849
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
2-propan-2-yloxyethyl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79818645
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3-(3-methylbutoxycarbonyl)naphthalene-2-carboxylic acid
CID 175119361

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate?
The IUPAC name of bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate (CID 69303394) is bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate.
What is the SMILES notation for bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate?
The canonical SMILES for bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate is Cc1scc(C(=O)OCCC(C)C)c1C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate?
The InChIKey is XUWRZUMVXYAEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-11(2)6-8-20-16(18)14-10-22-13(5)15(14)17(19)21-9-7-12(3)4/h10-12H,6-9H2,1-5H3.
What are the key properties of bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate?
bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate has a molecular weight of 326.46 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate is sourced from PubChem (CID 69303394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).