ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate

C12H16O3S — CID 72618959

IUPACethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(C=CCCO)s1
InChIInChI=1S/C12H16O3S/c1-3-15-12(14)11-8-9(2)10(16-11)6-4-5-7-13/h4,6,8,13H,3,5,7H2,1-2H3
InChIKeyLCZDVSHNCYZISE-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.63
Rot. Bonds5

About ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate

ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate (PubChem CID 72618959) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate
PubChem CID72618959
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Nameethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(C=CCCO)s1
InChIInChI=1S/C12H16O3S/c1-3-15-12(14)11-8-9(2)10(16-11)6-4-5-7-13/h4,6,8,13H,3,5,7H2,1-2H3
InChIKeyLCZDVSHNCYZISE-UHFFFAOYSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4,5-diformylthiophene-2-carboxylate
CID 122375809
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
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diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
benzyl 4-methyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophene-2-carboxylate
CID 70869427
ethyl 4-amino-5-[(E)-2-thiophen-2-ylethenyl]thiophene-2-carboxylate
CID 901600
ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate
CID 158313823
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284
ethyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-5-carboxylate
CID 170796541

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate (CID 72618959) is ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate is CCOC(=O)c1cc(C)c(C=CCCO)s1.
What is the InChIKey of ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate?
The InChIKey is LCZDVSHNCYZISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-15-12(14)11-8-9(2)10(16-11)6-4-5-7-13/h4,6,8,13H,3,5,7H2,1-2H3.
What are the key properties of ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate?
ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate has a molecular weight of 240.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 72618959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).