ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate

C13H16O4S — CID 22120792

IUPACethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate
SMILESCCOC(=O)C(=O)c1ccc(CC2CCOC2)s1
InChIInChI=1S/C13H16O4S/c1-2-17-13(15)12(14)11-4-3-10(18-11)7-9-5-6-16-8-9/h3-4,9H,2,5-8H2,1H3
InChIKeyUHALZTAQJJHLDY-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.07
Rot. Bonds5

About ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate

ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate (PubChem CID 22120792) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate
PubChem CID22120792
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate
SMILESCCOC(=O)C(=O)c1ccc(CC2CCOC2)s1
InChIInChI=1S/C13H16O4S/c1-2-17-13(15)12(14)11-4-3-10(18-11)7-9-5-6-16-8-9/h3-4,9H,2,5-8H2,1H3
InChIKeyUHALZTAQJJHLDY-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate?
The IUPAC name of ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate (CID 22120792) is ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate is CCOC(=O)C(=O)c1ccc(CC2CCOC2)s1.
What is the InChIKey of ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate?
The InChIKey is UHALZTAQJJHLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-2-17-13(15)12(14)11-4-3-10(18-11)7-9-5-6-16-8-9/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate?
ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate has a molecular weight of 268.33 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[5-(oxolan-3-ylmethyl)thiophen-2-yl]acetate is sourced from PubChem (CID 22120792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).