methyl 8-thiophen-2-yloctanoate

C13H20O2S — CID 10586153

IUPACmethyl 8-thiophen-2-yloctanoate
SMILESCOC(=O)CCCCCCCc1cccs1
InChIInChI=1S/C13H20O2S/c1-15-13(14)10-6-4-2-3-5-8-12-9-7-11-16-12/h7,9,11H,2-6,8,10H2,1H3
InChIKeyUTRDXDZCAMZDEQ-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.80
Rot. Bonds8

About methyl 8-thiophen-2-yloctanoate

methyl 8-thiophen-2-yloctanoate (PubChem CID 10586153) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is methyl 8-thiophen-2-yloctanoate.

Molecular Properties

Compound Namemethyl 8-thiophen-2-yloctanoate
PubChem CID10586153
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Namemethyl 8-thiophen-2-yloctanoate
SMILESCOC(=O)CCCCCCCc1cccs1
InChIInChI=1S/C13H20O2S/c1-15-13(14)10-6-4-2-3-5-8-12-9-7-11-16-12/h7,9,11H,2-6,8,10H2,1H3
InChIKeyUTRDXDZCAMZDEQ-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 8-thiophen-2-yloctanoate?
The IUPAC name of methyl 8-thiophen-2-yloctanoate (CID 10586153) is methyl 8-thiophen-2-yloctanoate.
What is the SMILES notation for methyl 8-thiophen-2-yloctanoate?
The canonical SMILES for methyl 8-thiophen-2-yloctanoate is COC(=O)CCCCCCCc1cccs1.
What is the InChIKey of methyl 8-thiophen-2-yloctanoate?
The InChIKey is UTRDXDZCAMZDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-15-13(14)10-6-4-2-3-5-8-12-9-7-11-16-12/h7,9,11H,2-6,8,10H2,1H3.
What are the key properties of methyl 8-thiophen-2-yloctanoate?
methyl 8-thiophen-2-yloctanoate has a molecular weight of 240.37 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-thiophen-2-yloctanoate is sourced from PubChem (CID 10586153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).