ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate

C12H14O3S — CID 88519357

IUPACethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate
SMILESCCOC(=O)C(C=O)C1CC1c1cccs1
InChIInChI=1S/C12H14O3S/c1-2-15-12(14)10(7-13)8-6-9(8)11-4-3-5-16-11/h3-5,7-10H,2,6H2,1H3
InChIKeyUTYCMVPPUWCLJR-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.23
Rot. Bonds5

About ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate

ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate (PubChem CID 88519357) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate
PubChem CID88519357
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Nameethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate
SMILESCCOC(=O)C(C=O)C1CC1c1cccs1
InChIInChI=1S/C12H14O3S/c1-2-15-12(14)10(7-13)8-6-9(8)11-4-3-5-16-11/h3-5,7-10H,2,6H2,1H3
InChIKeyUTYCMVPPUWCLJR-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate?
The IUPAC name of ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate (CID 88519357) is ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate.
What is the SMILES notation for ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate?
The canonical SMILES for ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate is CCOC(=O)C(C=O)C1CC1c1cccs1.
What is the InChIKey of ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate?
The InChIKey is UTYCMVPPUWCLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-2-15-12(14)10(7-13)8-6-9(8)11-4-3-5-16-11/h3-5,7-10H,2,6H2,1H3.
What are the key properties of ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate?
ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate has a molecular weight of 238.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(2-thiophen-2-ylcyclopropyl)propanoate is sourced from PubChem (CID 88519357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).