ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate

C13H18O3S — CID 146010380

IUPACethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)CC(C)(C)C)s1
InChIInChI=1S/C13H18O3S/c1-5-16-12(15)11-7-6-10(17-11)9(14)8-13(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyUHIZMNDMPVHMQZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.54
Rot. Bonds4

About ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate

ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate (PubChem CID 146010380) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
PubChem CID146010380
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Nameethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)CC(C)(C)C)s1
InChIInChI=1S/C13H18O3S/c1-5-16-12(15)11-7-6-10(17-11)9(14)8-13(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyUHIZMNDMPVHMQZ-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate (CID 146010380) is ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate is CCOC(=O)c1ccc(C(=O)CC(C)(C)C)s1.
What is the InChIKey of ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate?
The InChIKey is UHIZMNDMPVHMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-5-16-12(15)11-7-6-10(17-11)9(14)8-13(2,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate?
ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate is sourced from PubChem (CID 146010380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).