diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate

C18H28O4SSe — CID 15203258

IUPACdiethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate
SMILESC=C(CC(CC(=C)C(=O)OCC)C(=[Se])SCCCC)C(=O)OCC
InChIInChI=1S/C18H28O4SSe/c1-6-9-10-23-18(24)15(11-13(4)16(19)21-7-2)12-14(5)17(20)22-8-3/h15H,4-12H2,1-3H3
InChIKeyZNTWKCZNLYGQMY-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.45
Rot. Bonds13

About diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate

diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate (PubChem CID 15203258) has the molecular formula C18H28O4SSe and a molecular weight of 419.45 g/mol. Its IUPAC name is diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate.

Molecular Properties

Compound Namediethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate
PubChem CID15203258
Molecular FormulaC18H28O4SSe
Molecular Weight419.45 g/mol
Exact Mass420.09
IUPAC Namediethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate
SMILESC=C(CC(CC(=C)C(=O)OCC)C(=[Se])SCCCC)C(=O)OCC
InChIInChI=1S/C18H28O4SSe/c1-6-9-10-23-18(24)15(11-13(4)16(19)21-7-2)12-14(5)17(20)22-8-3/h15H,4-12H2,1-3H3
InChIKeyZNTWKCZNLYGQMY-UHFFFAOYSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate?
The IUPAC name of diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate (CID 15203258) is diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate.
What is the SMILES notation for diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate?
The canonical SMILES for diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate is C=C(CC(CC(=C)C(=O)OCC)C(=[Se])SCCCC)C(=O)OCC.
What is the InChIKey of diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate?
The InChIKey is ZNTWKCZNLYGQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4SSe/c1-6-9-10-23-18(24)15(11-13(4)16(19)21-7-2)12-14(5)17(20)22-8-3/h15H,4-12H2,1-3H3.
What are the key properties of diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate?
diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate has a molecular weight of 419.45 g/mol, XLogP of 3.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-butylsulfanylcarboselenoyl-2,6-dimethylideneheptanedioate is sourced from PubChem (CID 15203258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).