tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate

C19H40O4Si — CID 135069748

IUPACtert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate
SMILESCCCCCC(C)(O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H40O4Si/c1-11-12-13-14-19(8,21)15(16(20)22-17(2,3)4)23-24(9,10)18(5,6)7/h15,21H,11-14H2,1-10H3
InChIKeyBCWROBKWOYZYFK-UHFFFAOYSA-N
MW360.61 g/mol
LogP5.05
Rot. Bonds8

About tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate

tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate (PubChem CID 135069748) has the molecular formula C19H40O4Si and a molecular weight of 360.61 g/mol. Its IUPAC name is tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate.

Molecular Properties

Compound Nametert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate
PubChem CID135069748
Molecular FormulaC19H40O4Si
Molecular Weight360.61 g/mol
Exact Mass360.27
IUPAC Nametert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate
SMILESCCCCCC(C)(O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H40O4Si/c1-11-12-13-14-19(8,21)15(16(20)22-17(2,3)4)23-24(9,10)18(5,6)7/h15,21H,11-14H2,1-10H3
InChIKeyBCWROBKWOYZYFK-UHFFFAOYSA-N
XLogP5.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

a-Tetradecylglyceryl ether
CID 129728113
a-Docosylglyceryl ether
CID 129728121
methyl (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
CID 10893444
Ethyl (2R,3S)-2-Hydroxy-3-(triisopropylsiloxy)decanoate
CID 11825278
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethyloctanoic acid
CID 24767664
2,3-Bis(trimethylsilyloxy)-4-methyloctanoic acid methyl ester
CID 129717592
1-Penta-decylglyceryl ether
CID 129724850
Ethyl 11-ethylenedioxy-3-hydroxy-3-pentylundecanoate
CID 129725105
Glycerol hydroxymethylhydroxystearate
CID 129727477
Tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanoate
CID 134996680
Tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3,4-dimethylpentanoate
CID 135067868
methyl (2S,3R)-2-hydroxy-3-tri(propan-2-yl)silyloxydecanoate
CID 145996475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate?
The IUPAC name of tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate (CID 135069748) is tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate.
What is the SMILES notation for tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate?
The canonical SMILES for tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate is CCCCCC(C)(O)C(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate?
The InChIKey is BCWROBKWOYZYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O4Si/c1-11-12-13-14-19(8,21)15(16(20)22-17(2,3)4)23-24(9,10)18(5,6)7/h15,21H,11-14H2,1-10H3.
What are the key properties of tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate?
tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate has a molecular weight of 360.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyloctanoate is sourced from PubChem (CID 135069748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).