5-oxooctan-4-yl thiophene-2-carboxylate

C13H18O3S — CID 86024125

IUPAC5-oxooctan-4-yl thiophene-2-carboxylate
SMILESCCCC(=O)C(CCC)OC(=O)c1cccs1
InChIInChI=1S/C13H18O3S/c1-3-6-10(14)11(7-4-2)16-13(15)12-8-5-9-17-12/h5,8-9,11H,3-4,6-7H2,1-2H3
InChIKeyRUAGYALFQZMBMG-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.44
Rot. Bonds7

About 5-oxooctan-4-yl thiophene-2-carboxylate

5-oxooctan-4-yl thiophene-2-carboxylate (PubChem CID 86024125) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-oxooctan-4-yl thiophene-2-carboxylate.

Molecular Properties

Compound Name5-oxooctan-4-yl thiophene-2-carboxylate
PubChem CID86024125
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name5-oxooctan-4-yl thiophene-2-carboxylate
SMILESCCCC(=O)C(CCC)OC(=O)c1cccs1
InChIInChI=1S/C13H18O3S/c1-3-6-10(14)11(7-4-2)16-13(15)12-8-5-9-17-12/h5,8-9,11H,3-4,6-7H2,1-2H3
InChIKeyRUAGYALFQZMBMG-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-oxo-1-phenylpentan-2-yl) thiophene-2-carboxylate
CID 175494828
2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
CID 132603517
1-aminopropan-2-yl thiophene-2-carboxylate
CID 175287982
4-ethoxy-1-thiophen-2-ylheptan-3-one
CID 116707732
1,3-diaminopropan-2-yl thiophene-2-carboxylate
CID 139769696
[1-(cyclopentylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 3863781
5-oxooctan-4-yl carbamate
CID 134890939
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1431759
[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate
CID 3220275
3-methyl-1-thiophen-2-ylhexan-1-one
CID 62621869
3-methoxy-1-thiophen-2-ylhexan-2-one
CID 116708019
heptyl thiophene-2-carboxylate
CID 574115

Frequently Asked Questions

What is the IUPAC name of 5-oxooctan-4-yl thiophene-2-carboxylate?
The IUPAC name of 5-oxooctan-4-yl thiophene-2-carboxylate (CID 86024125) is 5-oxooctan-4-yl thiophene-2-carboxylate.
What is the SMILES notation for 5-oxooctan-4-yl thiophene-2-carboxylate?
The canonical SMILES for 5-oxooctan-4-yl thiophene-2-carboxylate is CCCC(=O)C(CCC)OC(=O)c1cccs1.
What is the InChIKey of 5-oxooctan-4-yl thiophene-2-carboxylate?
The InChIKey is RUAGYALFQZMBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-6-10(14)11(7-4-2)16-13(15)12-8-5-9-17-12/h5,8-9,11H,3-4,6-7H2,1-2H3.
What are the key properties of 5-oxooctan-4-yl thiophene-2-carboxylate?
5-oxooctan-4-yl thiophene-2-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxooctan-4-yl thiophene-2-carboxylate is sourced from PubChem (CID 86024125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).