2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid

C16H22O5S — CID 19004363

IUPAC2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCCOC2CCCCCCC2)s1
InChIInChI=1S/C16H22O5S/c17-15(16(18)19)13-8-9-14(22-13)21-11-10-20-12-6-4-2-1-3-5-7-12/h8-9,12H,1-7,10-11H2,(H,18,19)
InChIKeyHHSIHAQRDZZMOF-UHFFFAOYSA-N
MW326.41 g/mol
LogP3.52
Rot. Bonds7

About 2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid

2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid (PubChem CID 19004363) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is 2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid
PubChem CID19004363
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(OCCOC2CCCCCCC2)s1
InChIInChI=1S/C16H22O5S/c17-15(16(18)19)13-8-9-14(22-13)21-11-10-20-12-6-4-2-1-3-5-7-12/h8-9,12H,1-7,10-11H2,(H,18,19)
InChIKeyHHSIHAQRDZZMOF-UHFFFAOYSA-N
XLogP3.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid (CID 19004363) is 2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(OCCOC2CCCCCCC2)s1.
What is the InChIKey of 2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid?
The InChIKey is HHSIHAQRDZZMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c17-15(16(18)19)13-8-9-14(22-13)21-11-10-20-12-6-4-2-1-3-5-7-12/h8-9,12H,1-7,10-11H2,(H,18,19).
What are the key properties of 2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid?
2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid has a molecular weight of 326.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-cyclooctyloxyethoxy)thiophen-2-yl]-2-oxoacetic acid is sourced from PubChem (CID 19004363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).