ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate

C19H40O3Si — CID 56591110

IUPACethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC(=O)OCC
InChIInChI=1S/C19H40O3Si/c1-9-11-12-13-17(22-23(7,8)19(4,5)6)16(3)14-15-18(20)21-10-2/h16-17H,9-15H2,1-8H3/t16-,17-/m0/s1
InChIKeyNBRNODKBZLTDKE-IRXDYDNUSA-N
MW344.61 g/mol
LogP5.94
Rot. Bonds11

About ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate

ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate (PubChem CID 56591110) has the molecular formula C19H40O3Si and a molecular weight of 344.61 g/mol. Its IUPAC name is ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate.

Molecular Properties

Compound Nameethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate
PubChem CID56591110
Molecular FormulaC19H40O3Si
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Nameethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC(=O)OCC
InChIInChI=1S/C19H40O3Si/c1-9-11-12-13-17(22-23(7,8)19(4,5)6)16(3)14-15-18(20)21-10-2/h16-17H,9-15H2,1-8H3/t16-,17-/m0/s1
InChIKeyNBRNODKBZLTDKE-IRXDYDNUSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Methyl 5-trimethylsilyloxyeicosanoate
CID 129726579
(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
Ethyl 4-((tert-butyldimethylsilyl)oxy)cyclohexanecarboxylate
CID 23144129
(1R,3S,4S)-ethyl 4-((tert-butyldimethylsilyl)oxy)-3-fluorocyclohexanecarboxylate
CID 123410153
Methyl trans-4-[(tert-butyldimethylsilyl)oxy]cyclohexanecarboxylate
CID 22167752
Methyl cis-4-[(trimethylsilyl)oxy]cyclohexanecarboxylate
CID 89469074
tert-Butyldimethylsilyl trans-4-[(tert-butyldimethylsilyl)oxy]cyclohexanecarboxylate
CID 91742243
methyl 2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 140518568
(3R^*^,4S^*^)-3-Hexyl-3-(trimethylsilyl)-4-[(S^*^)-2'-(tert-butyl-dimethylsiloxy)-2'-cyclohexylethyl]-2-oxetanone
CID 10504502
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 10929596

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate?
The IUPAC name of ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate (CID 56591110) is ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate.
What is the SMILES notation for ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate?
The canonical SMILES for ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate is CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC(=O)OCC.
What is the InChIKey of ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate?
The InChIKey is NBRNODKBZLTDKE-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H40O3Si/c1-9-11-12-13-17(22-23(7,8)19(4,5)6)16(3)14-15-18(20)21-10-2/h16-17H,9-15H2,1-8H3/t16-,17-/m0/s1.
What are the key properties of ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate?
ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate has a molecular weight of 344.61 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate is sourced from PubChem (CID 56591110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).