tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate

C13H18O3S — CID 18984537

IUPACtert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCCC=O)s1
InChIInChI=1S/C13H18O3S/c1-13(2,3)16-12(15)11-8-7-10(17-11)6-4-5-9-14/h7-9H,4-6H2,1-3H3
InChIKeyDJLXBZCIKXQTGY-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate

tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate (PubChem CID 18984537) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate
PubChem CID18984537
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Nametert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCCC=O)s1
InChIInChI=1S/C13H18O3S/c1-13(2,3)16-12(15)11-8-7-10(17-11)6-4-5-9-14/h7-9H,4-6H2,1-3H3
InChIKeyDJLXBZCIKXQTGY-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate (CID 18984537) is tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate is CC(C)(C)OC(=O)c1ccc(CCCC=O)s1.
What is the InChIKey of tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate?
The InChIKey is DJLXBZCIKXQTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-13(2,3)16-12(15)11-8-7-10(17-11)6-4-5-9-14/h7-9H,4-6H2,1-3H3.
What are the key properties of tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate?
tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-oxobutyl)thiophene-2-carboxylate is sourced from PubChem (CID 18984537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).