3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid

C10H12O3S — CID 114471319

IUPAC3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid
SMILESC=C(C)CCOc1ccsc1C(=O)O
InChIInChI=1S/C10H12O3S/c1-7(2)3-5-13-8-4-6-14-9(8)10(11)12/h4,6H,1,3,5H2,2H3,(H,11,12)
InChIKeyKAOIEFZLWRHEME-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.79
Rot. Bonds5

About 3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid

3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid (PubChem CID 114471319) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid
PubChem CID114471319
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid
SMILESC=C(C)CCOc1ccsc1C(=O)O
InChIInChI=1S/C10H12O3S/c1-7(2)3-5-13-8-4-6-14-9(8)10(11)12/h4,6H,1,3,5H2,2H3,(H,11,12)
InChIKeyKAOIEFZLWRHEME-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxythiophene-2-carboxylic acid
CID 1483475
Methyl 3-ethoxythiophene-2-carboxylate
CID 2777650
3-Ethoxythiophene-2-carboxylic acid
CID 2777652
3-Hydroxy-thiophene-2-carboxylic acid methyl ester
CID 581127
3-[(4-Methylbenzyl)oxy]-2-thiophenecarboxylic acid
CID 1482497
Methyl 3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 3567902
2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester
CID 75095
3-(Carboxymethoxy)thiophene-2-carboxylic acid
CID 15588112
3-(Carboxymethoxy)-4-methylthiophene-2-carboxylic acid
CID 23646660
Methyl 3-(2-ethoxy-1-methyl-2-oxoethoxy)-2-thiophenecarboxylate
CID 3848343
Methyl 3-methoxythiophene-2-carboxylate
CID 701637
3-Ethoxy-5-phenylthiophene-2-carboxylic acid
CID 14154196

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid (CID 114471319) is 3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid is C=C(C)CCOc1ccsc1C(=O)O.
What is the InChIKey of 3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid?
The InChIKey is KAOIEFZLWRHEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-7(2)3-5-13-8-4-6-14-9(8)10(11)12/h4,6H,1,3,5H2,2H3,(H,11,12).
What are the key properties of 3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid?
3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 114471319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).