benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate

C49H95NO5Si2 — CID 140916959

IUPACbenzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate
SMILESCCCCCCCCCCC(CN(CCCCC(O)C(=O)OCc1ccccc1)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H95NO5Si2/c1-13-15-17-19-21-23-25-30-36-44(54-56(9,10)48(3,4)5)40-50(39-33-32-38-46(51)47(52)53-42-43-34-28-27-29-35-43)41-45(55-57(11,12)49(6,7)8)37-31-26-24-22-20-18-16-14-2/h27-29,34-35,44-46,51H,13-26,30-33,36-42H2,1-12H3
InChIKeyDTHZFLFDIRWYCR-UHFFFAOYSA-N
MW834.47 g/mol
LogP14.41
Rot. Bonds34

About benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate

benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate (PubChem CID 140916959) has the molecular formula C49H95NO5Si2 and a molecular weight of 834.47 g/mol. Its IUPAC name is benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate.

Molecular Properties

Compound Namebenzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate
PubChem CID140916959
Molecular FormulaC49H95NO5Si2
Molecular Weight834.47 g/mol
Exact Mass833.67
IUPAC Namebenzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate
SMILESCCCCCCCCCCC(CN(CCCCC(O)C(=O)OCc1ccccc1)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H95NO5Si2/c1-13-15-17-19-21-23-25-30-36-44(54-56(9,10)48(3,4)5)40-50(39-33-32-38-46(51)47(52)53-42-43-34-28-27-29-35-43)41-45(55-57(11,12)49(6,7)8)37-31-26-24-22-20-18-16-14-2/h27-29,34-35,44-46,51H,13-26,30-33,36-42H2,1-12H3
InChIKeyDTHZFLFDIRWYCR-UHFFFAOYSA-N
XLogP14.41
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.47
LogP ≤ 514.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid
CID 140916956
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate
CID 171814466
[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]-[(2R)-2-trimethylsilyloxydodecyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl] 2-methyl-6-[[(2R)-2-methyldodecyl]-[(2R)-2-trimethylsilyloxydodecyl]amino]hexanoate
CID 159720802
[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]-[(2R)-2-hydroxydodecyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl] 6-[[(2R)-2-hydroxydodecyl]-[(2R)-2-methyldodecyl]amino]-2-methylhexanoate
CID 159720800
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate
CID 171814486
6-[bis[(2R)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]-[(2R)-2-methyldodecyl]amino]-2-methylhexanoyl]oxyhexanoic acid;[6-[bis[(2R)-2-hydroxydodecyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl] 6-[bis[(2R)-2-hydroxydodecyl]amino]-2-methylhexanoate;[6-[bis[(2R)-2-trimethylsilyloxydodecyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl] 2-methyl-6-[[(2R)-2-methyldodecyl]-[(2R)-2-trimethylsilyloxydodecyl]amino]hexanoate;2-[2-hydroxy-6-[[(2R)-2-methyldodecyl]-[(2R)-2-trimethylsilyloxydodecyl]amino]hexanoyl]oxy-6-[2-trimethylsilyloxydodecyl-[(2R)-2-trimethylsilyloxydodecyl]amino]hexanoic acid
CID 159987025
2-[tert-butyl(dimethyl)silyl]oxy-N-[2-[tert-butyl(dimethyl)silyl]oxydecyl]-N-(5-trityloxypentyl)decan-1-amine
CID 171814705
benzyl 2-hydroxydecanoate
CID 139390218
(2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 178066817
benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
CID 14847011
benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate
CID 58361991
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol
CID 172557041

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate?
The IUPAC name of benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate (CID 140916959) is benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate.
What is the SMILES notation for benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate?
The canonical SMILES for benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate is CCCCCCCCCCC(CN(CCCCC(O)C(=O)OCc1ccccc1)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate?
The InChIKey is DTHZFLFDIRWYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95NO5Si2/c1-13-15-17-19-21-23-25-30-36-44(54-56(9,10)48(3,4)5)40-50(39-33-32-38-46(51)47(52)53-42-43-34-28-27-29-35-43)41-45(55-57(11,12)49(6,7)8)37-31-26-24-22-20-18-16-14-2/h27-29,34-35,44-46,51H,13-26,30-33,36-42H2,1-12H3.
What are the key properties of benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate?
benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate has a molecular weight of 834.47 g/mol, XLogP of 14.41, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate is sourced from PubChem (CID 140916959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).