ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate

C14H18O4S — CID 106469701

IUPACethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate
SMILESCCOC(=O)C1(CCc2cccs2)COCCC1=O
InChIInChI=1S/C14H18O4S/c1-2-18-13(16)14(10-17-8-6-12(14)15)7-5-11-4-3-9-19-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyIKQSPCBHXLBQBT-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.22
Rot. Bonds5

About ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate

ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate (PubChem CID 106469701) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate
PubChem CID106469701
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Nameethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate
SMILESCCOC(=O)C1(CCc2cccs2)COCCC1=O
InChIInChI=1S/C14H18O4S/c1-2-18-13(16)14(10-17-8-6-12(14)15)7-5-11-4-3-9-19-11/h3-4,9H,2,5-8,10H2,1H3
InChIKeyIKQSPCBHXLBQBT-UHFFFAOYSA-N
XLogP2.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate?
The IUPAC name of ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate (CID 106469701) is ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate is CCOC(=O)C1(CCc2cccs2)COCCC1=O.
What is the InChIKey of ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate?
The InChIKey is IKQSPCBHXLBQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-2-18-13(16)14(10-17-8-6-12(14)15)7-5-11-4-3-9-19-11/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate?
ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-(2-thiophen-2-ylethyl)oxane-3-carboxylate is sourced from PubChem (CID 106469701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).