dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate

C13H20O5S — CID 25194305

IUPACdimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CC(=O)SC(C)C)C(=O)OC
InChIInChI=1S/C13H20O5S/c1-9(2)19-11(14)8-6-5-7-10(12(15)17-3)13(16)18-4/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InChIKeyPHOLYOKUAZGBER-AATRIKPKSA-N
MW288.37 g/mol
LogP1.95
Rot. Bonds7

About dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate

dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate (PubChem CID 25194305) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate
PubChem CID25194305
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Namedimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CC(=O)SC(C)C)C(=O)OC
InChIInChI=1S/C13H20O5S/c1-9(2)19-11(14)8-6-5-7-10(12(15)17-3)13(16)18-4/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InChIKeyPHOLYOKUAZGBER-AATRIKPKSA-N
XLogP1.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate (CID 25194305) is dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate is COC(=O)C(C/C=C/CC(=O)SC(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate?
The InChIKey is PHOLYOKUAZGBER-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20O5S/c1-9(2)19-11(14)8-6-5-7-10(12(15)17-3)13(16)18-4/h5-6,9-10H,7-8H2,1-4H3/b6-5+.
What are the key properties of dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate?
dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate has a molecular weight of 288.37 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate is sourced from PubChem (CID 25194305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).