2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate

C15H22O3S — CID 22925260

IUPAC2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate
SMILESCCCCC(CC)COC(=O)CC(=O)c1ccsc1
InChIInChI=1S/C15H22O3S/c1-3-5-6-12(4-2)10-18-15(17)9-14(16)13-7-8-19-11-13/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyRZECDQPTAMWYIP-UHFFFAOYSA-N
MW282.40 g/mol
LogP4.08
Rot. Bonds9

About 2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate

2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate (PubChem CID 22925260) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate
PubChem CID22925260
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate
SMILESCCCCC(CC)COC(=O)CC(=O)c1ccsc1
InChIInChI=1S/C15H22O3S/c1-3-5-6-12(4-2)10-18-15(17)9-14(16)13-7-8-19-11-13/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyRZECDQPTAMWYIP-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexyl 2-methylbutanoate
CID 3023949
6-amino-4-ethyl-1-thiophen-3-ylhexan-1-one
CID 116578135
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
bis(2-ethylhexyl) nonanedioate
CID 7642
5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706049
2-ethylhexyl 3-hexylundecanoate
CID 23148711
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706056

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate?
The IUPAC name of 2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate (CID 22925260) is 2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate is CCCCC(CC)COC(=O)CC(=O)c1ccsc1.
What is the InChIKey of 2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate?
The InChIKey is RZECDQPTAMWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-3-5-6-12(4-2)10-18-15(17)9-14(16)13-7-8-19-11-13/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate?
2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate has a molecular weight of 282.40 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-oxo-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 22925260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).