5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid

C11H16O4S — CID 54128232

IUPAC5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid
SMILESCC(C)(C)OCCOc1ccc(C(=O)O)s1
InChIInChI=1S/C11H16O4S/c1-11(2,3)15-7-6-14-9-5-4-8(16-9)10(12)13/h4-5H,6-7H2,1-3H3,(H,12,13)
InChIKeyNSMDYVFRJAMGQZ-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.64
Rot. Bonds5

About 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid

5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid (PubChem CID 54128232) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid
PubChem CID54128232
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid
SMILESCC(C)(C)OCCOc1ccc(C(=O)O)s1
InChIInChI=1S/C11H16O4S/c1-11(2,3)15-7-6-14-9-5-4-8(16-9)10(12)13/h4-5H,6-7H2,1-3H3,(H,12,13)
InChIKeyNSMDYVFRJAMGQZ-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
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 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid (CID 54128232) is 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid is CC(C)(C)OCCOc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid?
The InChIKey is NSMDYVFRJAMGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-11(2,3)15-7-6-14-9-5-4-8(16-9)10(12)13/h4-5H,6-7H2,1-3H3,(H,12,13).
What are the key properties of 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid?
5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid has a molecular weight of 244.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 54128232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).