diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate

C17H24O4S — CID 15054086

IUPACdiethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/CCCc1cccs1)C(=O)OCC
InChIInChI=1S/C17H24O4S/c1-3-20-16(18)15(17(19)21-4-2)12-8-6-5-7-10-14-11-9-13-22-14/h6,8-9,11,13,15H,3-5,7,10,12H2,1-2H3/b8-6+
InChIKeyDJYBJFVVURLKTF-SOFGYWHQSA-N
MW324.44 g/mol
LogP3.76
Rot. Bonds10

About diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate

diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate (PubChem CID 15054086) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate
PubChem CID15054086
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Namediethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/CCCc1cccs1)C(=O)OCC
InChIInChI=1S/C17H24O4S/c1-3-20-16(18)15(17(19)21-4-2)12-8-6-5-7-10-14-11-9-13-22-14/h6,8-9,11,13,15H,3-5,7,10,12H2,1-2H3/b8-6+
InChIKeyDJYBJFVVURLKTF-SOFGYWHQSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(4-Isovaleryloxy-1-butynyl)-2,2'-bithiophene
CID 9840009
Dimethyl 2-(thiophen-2-ylmethyl)malonate
CID 14425092
Ethyl 2-carboxy-3-(2-thienyl)propionate
CID 14952883
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate
CID 102224740
Ethyl 2-ethyl-3-oxo-4-(2-thienyl)butanoate
CID 21635575
Dimethyl 2-(1-thiophene-2-yl-allyl)-malonate
CID 11265290
Dimethyl (thiophen-2-yl)propanedioate
CID 12473090
1,3-Diethyl 2-(2-thienylmethyl)propanedioate
CID 14952882
Diethyl (thiophen-2-yl)propanedioate
CID 15591544
Diethyl 2-fluoro-2-thiophen-2-ylpropanedioate
CID 69679856
Ethyl 3-methyl-5-(2-thienyl)valerate
CID 10656877

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate (CID 15054086) is diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate is CCOC(=O)C(C/C=C/CCCc1cccs1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate?
The InChIKey is DJYBJFVVURLKTF-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H24O4S/c1-3-20-16(18)15(17(19)21-4-2)12-8-6-5-7-10-14-11-9-13-22-14/h6,8-9,11,13,15H,3-5,7,10,12H2,1-2H3/b8-6+.
What are the key properties of diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate?
diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate has a molecular weight of 324.44 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate is sourced from PubChem (CID 15054086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).