methyl 2-thiophen-2-yloctanoate

C13H20O2S — CID 67745736

IUPACmethyl 2-thiophen-2-yloctanoate
SMILESCCCCCCC(C(=O)OC)c1cccs1
InChIInChI=1S/C13H20O2S/c1-3-4-5-6-8-11(13(14)15-2)12-9-7-10-16-12/h7,9-11H,3-6,8H2,1-2H3
InChIKeyQEBSXGKDGLEAQO-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.98
Rot. Bonds7

About methyl 2-thiophen-2-yloctanoate

methyl 2-thiophen-2-yloctanoate (PubChem CID 67745736) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is methyl 2-thiophen-2-yloctanoate.

Molecular Properties

Compound Namemethyl 2-thiophen-2-yloctanoate
PubChem CID67745736
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Namemethyl 2-thiophen-2-yloctanoate
SMILESCCCCCCC(C(=O)OC)c1cccs1
InChIInChI=1S/C13H20O2S/c1-3-4-5-6-8-11(13(14)15-2)12-9-7-10-16-12/h7,9-11H,3-6,8H2,1-2H3
InChIKeyQEBSXGKDGLEAQO-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.98
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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Related Compounds

2-thiophen-2-ylhexanehydrazide
CID 174523282
1-thiophen-2-ylundecan-1-amine
CID 63414388
1-thiophen-2-yloctan-1-amine
CID 22115201
methyl 2-phenylheptanoate
CID 143443478
3-thiophen-2-yloctanoic acid
CID 57187162
2-(1-bromononyl)thiophene
CID 65427153
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
2-tetradecan-7-ylthiophene
CID 137450901
2-heptadecan-5-ylthiophene
CID 19734009
methyl (2S)-2-(1,2-oxazol-5-yl)octanoate
CID 7081601
N-ethyl-1-thiophen-2-ylundecan-1-amine
CID 55186605
methyl 2-thiophen-2-ylpropanoate
CID 12819459

Frequently Asked Questions

What is the IUPAC name of methyl 2-thiophen-2-yloctanoate?
The IUPAC name of methyl 2-thiophen-2-yloctanoate (CID 67745736) is methyl 2-thiophen-2-yloctanoate.
What is the SMILES notation for methyl 2-thiophen-2-yloctanoate?
The canonical SMILES for methyl 2-thiophen-2-yloctanoate is CCCCCCC(C(=O)OC)c1cccs1.
What is the InChIKey of methyl 2-thiophen-2-yloctanoate?
The InChIKey is QEBSXGKDGLEAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-3-4-5-6-8-11(13(14)15-2)12-9-7-10-16-12/h7,9-11H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-thiophen-2-yloctanoate?
methyl 2-thiophen-2-yloctanoate has a molecular weight of 240.37 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-thiophen-2-yloctanoate is sourced from PubChem (CID 67745736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).