diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate

C15H20O6S — CID 13321436

IUPACdiethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate
SMILESCCCC(=O)Oc1c(C(=O)OCC)sc(C(=O)OCC)c1C
InChIInChI=1S/C15H20O6S/c1-5-8-10(16)21-11-9(4)12(14(17)19-6-2)22-13(11)15(18)20-7-3/h5-8H2,1-4H3
InChIKeyRHYNMGTVBBHSDD-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.12
Rot. Bonds7

About diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate

diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate (PubChem CID 13321436) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate
PubChem CID13321436
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Namediethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate
SMILESCCCC(=O)Oc1c(C(=O)OCC)sc(C(=O)OCC)c1C
InChIInChI=1S/C15H20O6S/c1-5-8-10(16)21-11-9(4)12(14(17)19-6-2)22-13(11)15(18)20-7-3/h5-8H2,1-4H3
InChIKeyRHYNMGTVBBHSDD-UHFFFAOYSA-N
XLogP3.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
diethyl 5-chloro-3-methylthiophene-2,4-dicarboxylate
CID 155671928
ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate
CID 602876
diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate
CID 4915846
5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate
CID 118186346
diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate
CID 102379316
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
diethyl 4-methyl-5-(methylamino)thiophene-2,3-dicarboxylate
CID 101263964
dipropyl 3,4-diacetyloxythiophene-2,5-dicarboxylate
CID 12788782
ethyl 5-butanoyl-4,7-dihydroxy-3-methyl-1-benzothiophene-2-carboxylate
CID 11450116

Frequently Asked Questions

What is the IUPAC name of diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate?
The IUPAC name of diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate (CID 13321436) is diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate?
The canonical SMILES for diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate is CCCC(=O)Oc1c(C(=O)OCC)sc(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate?
The InChIKey is RHYNMGTVBBHSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6S/c1-5-8-10(16)21-11-9(4)12(14(17)19-6-2)22-13(11)15(18)20-7-3/h5-8H2,1-4H3.
What are the key properties of diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate?
diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate is sourced from PubChem (CID 13321436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).