5-butoxycarbonylthiophene-2-carboxylic acid

C10H12O4S — CID 67621324

IUPAC5-butoxycarbonylthiophene-2-carboxylic acid
SMILESCCCCOC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H12O4S/c1-2-3-6-14-10(13)8-5-4-7(15-8)9(11)12/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKeyNZCUQKHGROLXFP-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.40
Rot. Bonds5

About 5-butoxycarbonylthiophene-2-carboxylic acid

5-butoxycarbonylthiophene-2-carboxylic acid (PubChem CID 67621324) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 5-butoxycarbonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-butoxycarbonylthiophene-2-carboxylic acid
PubChem CID67621324
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name5-butoxycarbonylthiophene-2-carboxylic acid
SMILESCCCCOC(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H12O4S/c1-2-3-6-14-10(13)8-5-4-7(15-8)9(11)12/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKeyNZCUQKHGROLXFP-UHFFFAOYSA-N
XLogP2.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.40
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-butoxycarbonylthiophene-2-carboxylic acid?
The IUPAC name of 5-butoxycarbonylthiophene-2-carboxylic acid (CID 67621324) is 5-butoxycarbonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-butoxycarbonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-butoxycarbonylthiophene-2-carboxylic acid is CCCCOC(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-butoxycarbonylthiophene-2-carboxylic acid?
The InChIKey is NZCUQKHGROLXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-2-3-6-14-10(13)8-5-4-7(15-8)9(11)12/h4-5H,2-3,6H2,1H3,(H,11,12).
What are the key properties of 5-butoxycarbonylthiophene-2-carboxylic acid?
5-butoxycarbonylthiophene-2-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxycarbonylthiophene-2-carboxylic acid is sourced from PubChem (CID 67621324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).