diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate

C14H24O4S — CID 10661031

IUPACdiethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C(/C)CCSC)C(=O)OCC
InChIInChI=1S/C14H24O4S/c1-5-17-13(15)12(14(16)18-6-2)8-7-11(3)9-10-19-4/h7,12H,5-6,8-10H2,1-4H3/b11-7-
InChIKeyPZTPUMYOYQMAEX-XFFZJAGNSA-N
MW288.41 g/mol
LogP2.82
Rot. Bonds9

About diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate

diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate (PubChem CID 10661031) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate
PubChem CID10661031
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Namediethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C(/C)CCSC)C(=O)OCC
InChIInChI=1S/C14H24O4S/c1-5-17-13(15)12(14(16)18-6-2)8-7-11(3)9-10-19-4/h7,12H,5-6,8-10H2,1-4H3/b11-7-
InChIKeyPZTPUMYOYQMAEX-XFFZJAGNSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate (CID 10661031) is diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate is CCOC(=O)C(C/C=C(/C)CCSC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate?
The InChIKey is PZTPUMYOYQMAEX-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H24O4S/c1-5-17-13(15)12(14(16)18-6-2)8-7-11(3)9-10-19-4/h7,12H,5-6,8-10H2,1-4H3/b11-7-.
What are the key properties of diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate?
diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate has a molecular weight of 288.41 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate is sourced from PubChem (CID 10661031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).