methyl 5-(4-oxobutyl)thiophene-2-carboxylate

C10H12O3S — CID 23339561

IUPACmethyl 5-(4-oxobutyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCC=O)s1
InChIInChI=1S/C10H12O3S/c1-13-10(12)9-6-5-8(14-9)4-2-3-7-11/h5-7H,2-4H2,1H3
InChIKeyLLXASIAOJQTYFM-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.06
Rot. Bonds5

About methyl 5-(4-oxobutyl)thiophene-2-carboxylate

methyl 5-(4-oxobutyl)thiophene-2-carboxylate (PubChem CID 23339561) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl 5-(4-oxobutyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-oxobutyl)thiophene-2-carboxylate
PubChem CID23339561
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Namemethyl 5-(4-oxobutyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCC=O)s1
InChIInChI=1S/C10H12O3S/c1-13-10(12)9-6-5-8(14-9)4-2-3-7-11/h5-7H,2-4H2,1H3
InChIKeyLLXASIAOJQTYFM-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-oxobutyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(4-oxobutyl)thiophene-2-carboxylate (CID 23339561) is methyl 5-(4-oxobutyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4-oxobutyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4-oxobutyl)thiophene-2-carboxylate is COC(=O)c1ccc(CCCC=O)s1.
What is the InChIKey of methyl 5-(4-oxobutyl)thiophene-2-carboxylate?
The InChIKey is LLXASIAOJQTYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-13-10(12)9-6-5-8(14-9)4-2-3-7-11/h5-7H,2-4H2,1H3.
What are the key properties of methyl 5-(4-oxobutyl)thiophene-2-carboxylate?
methyl 5-(4-oxobutyl)thiophene-2-carboxylate has a molecular weight of 212.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-oxobutyl)thiophene-2-carboxylate is sourced from PubChem (CID 23339561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).