dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate

C13H14O4S — CID 5403792

IUPACdimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C(C)=C/c1cccs1)C(=O)OC
InChIInChI=1S/C13H14O4S/c1-9(7-10-5-4-6-18-10)8-11(12(14)16-2)13(15)17-3/h4-8H,1-3H3/b9-7+
InChIKeyFXHPKFVQVIUVAY-VQHVLOKHSA-N
MW266.32 g/mol
LogP2.42
Rot. Bonds4

About dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate

dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate (PubChem CID 5403792) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate
PubChem CID5403792
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namedimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C(C)=C/c1cccs1)C(=O)OC
InChIInChI=1S/C13H14O4S/c1-9(7-10-5-4-6-18-10)8-11(12(14)16-2)13(15)17-3/h4-8H,1-3H3/b9-7+
InChIKeyFXHPKFVQVIUVAY-VQHVLOKHSA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate?
The IUPAC name of dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate (CID 5403792) is dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate is COC(=O)C(=C/C(C)=C/c1cccs1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate?
The InChIKey is FXHPKFVQVIUVAY-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14O4S/c1-9(7-10-5-4-6-18-10)8-11(12(14)16-2)13(15)17-3/h4-8H,1-3H3/b9-7+.
What are the key properties of dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate?
dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate has a molecular weight of 266.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-2-methyl-3-thiophen-2-ylprop-2-enylidene]propanedioate is sourced from PubChem (CID 5403792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).