ethyl 7-oxo-7-thiophen-3-ylheptanoate

C13H18O3S — CID 24723428

IUPACethyl 7-oxo-7-thiophen-3-ylheptanoate
SMILESCCOC(=O)CCCCCC(=O)c1ccsc1
InChIInChI=1S/C13H18O3S/c1-2-16-13(15)7-5-3-4-6-12(14)11-8-9-17-10-11/h8-10H,2-7H2,1H3
InChIKeyQRDXXUNUTYBNSM-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.44
Rot. Bonds8

About ethyl 7-oxo-7-thiophen-3-ylheptanoate

ethyl 7-oxo-7-thiophen-3-ylheptanoate (PubChem CID 24723428) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 7-oxo-7-thiophen-3-ylheptanoate.

Molecular Properties

Compound Nameethyl 7-oxo-7-thiophen-3-ylheptanoate
PubChem CID24723428
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Nameethyl 7-oxo-7-thiophen-3-ylheptanoate
SMILESCCOC(=O)CCCCCC(=O)c1ccsc1
InChIInChI=1S/C13H18O3S/c1-2-16-13(15)7-5-3-4-6-12(14)11-8-9-17-10-11/h8-10H,2-7H2,1H3
InChIKeyQRDXXUNUTYBNSM-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.44
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 7-oxo-7-thiophen-3-ylheptanoate?
The IUPAC name of ethyl 7-oxo-7-thiophen-3-ylheptanoate (CID 24723428) is ethyl 7-oxo-7-thiophen-3-ylheptanoate.
What is the SMILES notation for ethyl 7-oxo-7-thiophen-3-ylheptanoate?
The canonical SMILES for ethyl 7-oxo-7-thiophen-3-ylheptanoate is CCOC(=O)CCCCCC(=O)c1ccsc1.
What is the InChIKey of ethyl 7-oxo-7-thiophen-3-ylheptanoate?
The InChIKey is QRDXXUNUTYBNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-16-13(15)7-5-3-4-6-12(14)11-8-9-17-10-11/h8-10H,2-7H2,1H3.
What are the key properties of ethyl 7-oxo-7-thiophen-3-ylheptanoate?
ethyl 7-oxo-7-thiophen-3-ylheptanoate has a molecular weight of 254.35 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-7-thiophen-3-ylheptanoate is sourced from PubChem (CID 24723428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).