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

C17H26O4S — CID 140513739

IUPACbis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate
SMILESCc1scc(C(=O)OCC(C)(C)C)c1C(=O)OCC(C)(C)C
InChIInChI=1S/C17H26O4S/c1-11-13(15(19)21-10-17(5,6)7)12(8-22-11)14(18)20-9-16(2,3)4/h8H,9-10H2,1-7H3
InChIKeyTZELXZFUXYXIID-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.46
Rot. Bonds4

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

bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate (PubChem CID 140513739) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate
PubChem CID140513739
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Namebis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate
SMILESCc1scc(C(=O)OCC(C)(C)C)c1C(=O)OCC(C)(C)C
InChIInChI=1S/C17H26O4S/c1-11-13(15(19)21-10-17(5,6)7)12(8-22-11)14(18)20-9-16(2,3)4/h8H,9-10H2,1-7H3
InChIKeyTZELXZFUXYXIID-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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) 2,5-dimethylthiophene-3,4-dicarboxylate
CID 140513738
bis(3-methylbutyl) 2-methylthiophene-3,4-dicarboxylate
CID 69303394
2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate
CID 23502441
ethyl 4-ethyl-5-methylthiophene-3-carboxylate
CID 114748154
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-methylbenzene-1,2-dicarboxylate
CID 69119809
bis(2,2-dimethylpropyl) 2-(2-methylphenyl)furan-3,4-dicarboxylate
CID 141186950
potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate
CID 131740285
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate
CID 69119690
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
ethyl 4-(dichloromethyl)-5-methylthiophene-3-carboxylate
CID 68941601

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate (CID 140513739) is bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate is Cc1scc(C(=O)OCC(C)(C)C)c1C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate?
The InChIKey is TZELXZFUXYXIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-11-13(15(19)21-10-17(5,6)7)12(8-22-11)14(18)20-9-16(2,3)4/h8H,9-10H2,1-7H3.
What are the key properties of bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate?
bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate has a molecular weight of 326.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 2-methylthiophene-3,4-dicarboxylate is sourced from PubChem (CID 140513739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).