tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate

C17H36O3Si — CID 10903191

IUPACtert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate
SMILESCC[C@@H](CCCC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O3Si/c1-10-14(20-21(8,9)17(5,6)7)12-11-13-15(18)19-16(2,3)4/h14H,10-13H2,1-9H3/t14-/m0/s1
InChIKeyNSMZSLWBQGULLL-AWEZNQCLSA-N
MW316.56 g/mol
LogP5.30
Rot. Bonds7

About tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate

tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate (PubChem CID 10903191) has the molecular formula C17H36O3Si and a molecular weight of 316.56 g/mol. Its IUPAC name is tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate
PubChem CID10903191
Molecular FormulaC17H36O3Si
Molecular Weight316.56 g/mol
Exact Mass316.24
IUPAC Nametert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate
SMILESCC[C@@H](CCCC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O3Si/c1-10-14(20-21(8,9)17(5,6)7)12-11-13-15(18)19-16(2,3)4/h14H,10-13H2,1-9H3/t14-/m0/s1
InChIKeyNSMZSLWBQGULLL-AWEZNQCLSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (5R)-5-trimethylsilyloxyoctacosanoate
CID 162871788
Methyl 5-trimethylsilyloxyeicosanoate
CID 129726579
Methyl 5,6-di(trimethylsilyloxy)-eicosanoate
CID 129727352
11-Hydroxy-arachidic, methyl ester, tBDMS ether
CID 526770
9-Hydroxy-stearic acid, methyl ester, tBDMS ether
CID 526774
8-Hydroxy-arachidic, methyl ester, tBDMS ether
CID 526784
(5R)-5-[4-tri(propan-2-yl)silyloxybutyl]oxolan-2-one
CID 11370458
Methyl (5r)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 23241629
ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate
CID 56591110
Methyl (5s)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 129750370
Methyl (5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-3-oxohexadecanoate
CID 129759212
ethyl (4S,5S,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylheptanoate
CID 134845346

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate?
The IUPAC name of tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate (CID 10903191) is tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate.
What is the SMILES notation for tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate?
The canonical SMILES for tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate is CC[C@@H](CCCC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate?
The InChIKey is NSMZSLWBQGULLL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H36O3Si/c1-10-14(20-21(8,9)17(5,6)7)12-11-13-15(18)19-16(2,3)4/h14H,10-13H2,1-9H3/t14-/m0/s1.
What are the key properties of tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate?
tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate has a molecular weight of 316.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxyheptanoate is sourced from PubChem (CID 10903191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).