tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate

C12H16O3S — CID 54099193

IUPACtert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCC=O)s1
InChIInChI=1S/C12H16O3S/c1-12(2,3)15-11(14)10-7-6-9(16-10)5-4-8-13/h6-8H,4-5H2,1-3H3
InChIKeyMZIRIMASBFRWLS-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate

tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate (PubChem CID 54099193) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate
PubChem CID54099193
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Nametert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCC=O)s1
InChIInChI=1S/C12H16O3S/c1-12(2,3)15-11(14)10-7-6-9(16-10)5-4-8-13/h6-8H,4-5H2,1-3H3
InChIKeyMZIRIMASBFRWLS-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate (CID 54099193) is tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate is CC(C)(C)OC(=O)c1ccc(CCC=O)s1.
What is the InChIKey of tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate?
The InChIKey is MZIRIMASBFRWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-12(2,3)15-11(14)10-7-6-9(16-10)5-4-8-13/h6-8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate?
tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate has a molecular weight of 240.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate is sourced from PubChem (CID 54099193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).