propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate

C18H36O4SSi — CID 10981696

IUPACpropyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate
SMILESCCCOC(=O)CCCCC(CC(=O)SC(C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C18H36O4SSi/c1-8-13-21-16(19)12-10-9-11-15(22-24(5,6)7)14-17(20)23-18(2,3)4/h15H,8-14H2,1-7H3
InChIKeyYMHSZFWSMPKFKP-UHFFFAOYSA-N
MW376.64 g/mol
LogP5.17
Rot. Bonds11

About propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate

propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate (PubChem CID 10981696) has the molecular formula C18H36O4SSi and a molecular weight of 376.64 g/mol. Its IUPAC name is propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate.

Molecular Properties

Compound Namepropyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate
PubChem CID10981696
Molecular FormulaC18H36O4SSi
Molecular Weight376.64 g/mol
Exact Mass376.21
IUPAC Namepropyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate
SMILESCCCOC(=O)CCCCC(CC(=O)SC(C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C18H36O4SSi/c1-8-13-21-16(19)12-10-9-11-15(22-24(5,6)7)14-17(20)23-18(2,3)4/h15H,8-14H2,1-7H3
InChIKeyYMHSZFWSMPKFKP-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.64
LogP ≤ 55.17
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate?
The IUPAC name of propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate (CID 10981696) is propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate.
What is the SMILES notation for propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate?
The canonical SMILES for propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate is CCCOC(=O)CCCCC(CC(=O)SC(C)(C)C)O[Si](C)(C)C.
What is the InChIKey of propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate?
The InChIKey is YMHSZFWSMPKFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4SSi/c1-8-13-21-16(19)12-10-9-11-15(22-24(5,6)7)14-17(20)23-18(2,3)4/h15H,8-14H2,1-7H3.
What are the key properties of propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate?
propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate has a molecular weight of 376.64 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 8-tert-butylsulfanyl-8-oxo-6-trimethylsilyloxyoctanoate is sourced from PubChem (CID 10981696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).