ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate

C13H18O3S — CID 146010380

IUPACethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)CC(C)(C)C)s1
InChIInChI=1S/C13H18O3S/c1-5-16-12(15)11-7-6-10(17-11)9(14)8-13(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyUHIZMNDMPVHMQZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.54
Rot. Bonds4

About ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate

ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate (PubChem CID 146010380) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
PubChem CID146010380
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Nameethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)CC(C)(C)C)s1
InChIInChI=1S/C13H18O3S/c1-5-16-12(15)11-7-6-10(17-11)9(14)8-13(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyUHIZMNDMPVHMQZ-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate
CID 67484580
ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate
CID 146010349
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid
CID 22992397
ethyl 5-hydrazinylthiophene-2-carboxylate;hydrochloride
CID 14219735
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid
CID 57468309
ethane;ethyl 5-(1-hydroxyethyl)thiophene-2-carboxylate
CID 143276206
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid
CID 174550421
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate (CID 146010380) is ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate is CCOC(=O)c1ccc(C(=O)CC(C)(C)C)s1.
What is the InChIKey of ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate?
The InChIKey is UHIZMNDMPVHMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-5-16-12(15)11-7-6-10(17-11)9(14)8-13(2,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate?
ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate is sourced from PubChem (CID 146010380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).