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

C24H40O6SSi — CID 162074033

IUPACtert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
SMILESCCO[Si](CCCSC(=O)C(CC(=O)OC(C)(C)C)Cc1ccccc1)(OCC)OCC
InChIInChI=1S/C24H40O6SSi/c1-7-27-32(28-8-2,29-9-3)17-13-16-31-23(26)21(18-20-14-11-10-12-15-20)19-22(25)30-24(4,5)6/h10-12,14-15,21H,7-9,13,16-19H2,1-6H3
InChIKeyZBLWLDDFUVBXBD-UHFFFAOYSA-N
MW484.73 g/mol
LogP5.28
Rot. Bonds15

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

tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate (PubChem CID 162074033) has the molecular formula C24H40O6SSi and a molecular weight of 484.73 g/mol. Its IUPAC name is tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
PubChem CID162074033
Molecular FormulaC24H40O6SSi
Molecular Weight484.73 g/mol
Exact Mass484.23
IUPAC Nametert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
SMILESCCO[Si](CCCSC(=O)C(CC(=O)OC(C)(C)C)Cc1ccccc1)(OCC)OCC
InChIInChI=1S/C24H40O6SSi/c1-7-27-32(28-8-2,29-9-3)17-13-16-31-23(26)21(18-20-14-11-10-12-15-20)19-22(25)30-24(4,5)6/h10-12,14-15,21H,7-9,13,16-19H2,1-6H3
InChIKeyZBLWLDDFUVBXBD-UHFFFAOYSA-N
XLogP5.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 55.28
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-methyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 158093631
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
3-triethoxysilylpropyl N,N-dibenzylcarbamodithioate
CID 54497623
S-(3-triethoxysilylpropyl) 2-bromo-2-methylpropanethioate
CID 59620759
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
CID 157400335
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate
CID 122388224
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
methyl 2-benzyl-3-triethoxysilylpropanoate
CID 101367769
diethyl (2S)-2-benzylbutanedioate
CID 24748926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate?
The IUPAC name of tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate (CID 162074033) is tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate.
What is the SMILES notation for tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate?
The canonical SMILES for tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate is CCO[Si](CCCSC(=O)C(CC(=O)OC(C)(C)C)Cc1ccccc1)(OCC)OCC.
What is the InChIKey of tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate?
The InChIKey is ZBLWLDDFUVBXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O6SSi/c1-7-27-32(28-8-2,29-9-3)17-13-16-31-23(26)21(18-20-14-11-10-12-15-20)19-22(25)30-24(4,5)6/h10-12,14-15,21H,7-9,13,16-19H2,1-6H3.
What are the key properties of tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate?
tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate has a molecular weight of 484.73 g/mol, XLogP of 5.28, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-4-oxo-4-(3-triethoxysilylpropylsulfanyl)butanoate is sourced from PubChem (CID 162074033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).