tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate

C18H36O6SSi — CID 158093631

IUPACtert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
SMILESCCO[Si](CCCSC(=O)C(C)CC(=O)OC(C)(C)C)(OCC)OCC
InChIInChI=1S/C18H36O6SSi/c1-8-21-26(22-9-2,23-10-3)13-11-12-25-17(20)15(4)14-16(19)24-18(5,6)7/h15H,8-14H2,1-7H3
InChIKeyFOKGWSHCPZJYDT-UHFFFAOYSA-N
MW408.63 g/mol
LogP4.05
Rot. Bonds13

About tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate

tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate (PubChem CID 158093631) has the molecular formula C18H36O6SSi and a molecular weight of 408.63 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
PubChem CID158093631
Molecular FormulaC18H36O6SSi
Molecular Weight408.63 g/mol
Exact Mass408.20
IUPAC Nametert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
SMILESCCO[Si](CCCSC(=O)C(C)CC(=O)OC(C)(C)C)(OCC)OCC
InChIInChI=1S/C18H36O6SSi/c1-8-21-26(22-9-2,23-10-3)13-11-12-25-17(20)15(4)14-16(19)24-18(5,6)7/h15H,8-14H2,1-7H3
InChIKeyFOKGWSHCPZJYDT-UHFFFAOYSA-N
XLogP4.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 162074033
S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
CID 59620759
tert-butyl 3-(3-triethoxysilylpropylamino)propanoate
CID 22345864
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
4,6-dimethyl-1,9-bis(triethoxysilyl)nonan-5-one
CID 87593623
S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate
CID 58004922
7,9-dimethyl-1,15-bis(triethoxysilyl)pentadecan-8-one
CID 87594295
ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 59305885
tert-butyl (3R)-3-methylpentanoate
CID 158245009
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
CID 175709992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate?
The IUPAC name of tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate (CID 158093631) is tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate.
What is the SMILES notation for tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate?
The canonical SMILES for tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate is CCO[Si](CCCSC(=O)C(C)CC(=O)OC(C)(C)C)(OCC)OCC.
What is the InChIKey of tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate?
The InChIKey is FOKGWSHCPZJYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O6SSi/c1-8-21-26(22-9-2,23-10-3)13-11-12-25-17(20)15(4)14-16(19)24-18(5,6)7/h15H,8-14H2,1-7H3.
What are the key properties of tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate?
tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate has a molecular weight of 408.63 g/mol, XLogP of 4.05, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate is sourced from PubChem (CID 158093631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).