diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate

C14H18O4S — CID 138972042

IUPACdiethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate
SMILESCCOC(=O)C(C)(/C=C/c1cccs1)C(=O)OCC
InChIInChI=1S/C14H18O4S/c1-4-17-12(15)14(3,13(16)18-5-2)9-8-11-7-6-10-19-11/h6-10H,4-5H2,1-3H3/b9-8+
InChIKeyPAZZSOGKMQVFRU-CMDGGOBGSA-N
MW282.36 g/mol
LogP2.89
Rot. Bonds6

About diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate

diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate (PubChem CID 138972042) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate
PubChem CID138972042
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namediethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate
SMILESCCOC(=O)C(C)(/C=C/c1cccs1)C(=O)OCC
InChIInChI=1S/C14H18O4S/c1-4-17-12(15)14(3,13(16)18-5-2)9-8-11-7-6-10-19-11/h6-10H,4-5H2,1-3H3/b9-8+
InChIKeyPAZZSOGKMQVFRU-CMDGGOBGSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate (CID 138972042) is diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate is CCOC(=O)C(C)(/C=C/c1cccs1)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate?
The InChIKey is PAZZSOGKMQVFRU-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18O4S/c1-4-17-12(15)14(3,13(16)18-5-2)9-8-11-7-6-10-19-11/h6-10H,4-5H2,1-3H3/b9-8+.
What are the key properties of diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate?
diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate has a molecular weight of 282.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate is sourced from PubChem (CID 138972042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).