ethyl 8-oxo-8-thiophen-3-yloctanoate

C14H20O3S — CID 24723429

IUPACethyl 8-oxo-8-thiophen-3-yloctanoate
SMILESCCOC(=O)CCCCCCC(=O)c1ccsc1
InChIInChI=1S/C14H20O3S/c1-2-17-14(16)8-6-4-3-5-7-13(15)12-9-10-18-11-12/h9-11H,2-8H2,1H3
InChIKeyZYYZWDXKWIXVOO-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.83
Rot. Bonds9

About ethyl 8-oxo-8-thiophen-3-yloctanoate

ethyl 8-oxo-8-thiophen-3-yloctanoate (PubChem CID 24723429) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 8-oxo-8-thiophen-3-yloctanoate.

Molecular Properties

Compound Nameethyl 8-oxo-8-thiophen-3-yloctanoate
PubChem CID24723429
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nameethyl 8-oxo-8-thiophen-3-yloctanoate
SMILESCCOC(=O)CCCCCCC(=O)c1ccsc1
InChIInChI=1S/C14H20O3S/c1-2-17-14(16)8-6-4-3-5-7-13(15)12-9-10-18-11-12/h9-11H,2-8H2,1H3
InChIKeyZYYZWDXKWIXVOO-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-8-thiophen-3-yloctanoate?
The IUPAC name of ethyl 8-oxo-8-thiophen-3-yloctanoate (CID 24723429) is ethyl 8-oxo-8-thiophen-3-yloctanoate.
What is the SMILES notation for ethyl 8-oxo-8-thiophen-3-yloctanoate?
The canonical SMILES for ethyl 8-oxo-8-thiophen-3-yloctanoate is CCOC(=O)CCCCCCC(=O)c1ccsc1.
What is the InChIKey of ethyl 8-oxo-8-thiophen-3-yloctanoate?
The InChIKey is ZYYZWDXKWIXVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-2-17-14(16)8-6-4-3-5-7-13(15)12-9-10-18-11-12/h9-11H,2-8H2,1H3.
What are the key properties of ethyl 8-oxo-8-thiophen-3-yloctanoate?
ethyl 8-oxo-8-thiophen-3-yloctanoate has a molecular weight of 268.38 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-8-thiophen-3-yloctanoate is sourced from PubChem (CID 24723429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).