6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid

C42H89NO5Si2 — CID 140916956

IUPAC6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid
SMILESCCCCCCCCCCC(CN(CCCCC(O)C(=O)O)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H89NO5Si2/c1-13-15-17-19-21-23-25-27-31-37(47-49(9,10)41(3,4)5)35-43(34-30-29-33-39(44)40(45)46)36-38(48-50(11,12)42(6,7)8)32-28-26-24-22-20-18-16-14-2/h37-39,44H,13-36H2,1-12H3,(H,45,46)
InChIKeyAWIJCIZAFNFOTJ-UHFFFAOYSA-N
MW744.35 g/mol
LogP12.75
Rot. Bonds32

About 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid

6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid (PubChem CID 140916956) has the molecular formula C42H89NO5Si2 and a molecular weight of 744.35 g/mol. Its IUPAC name is 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid.

Molecular Properties

Compound Name6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid
PubChem CID140916956
Molecular FormulaC42H89NO5Si2
Molecular Weight744.35 g/mol
Exact Mass743.63
IUPAC Name6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid
SMILESCCCCCCCCCCC(CN(CCCCC(O)C(=O)O)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H89NO5Si2/c1-13-15-17-19-21-23-25-27-31-37(47-49(9,10)41(3,4)5)35-43(34-30-29-33-39(44)40(45)46)36-38(48-50(11,12)42(6,7)8)32-28-26-24-22-20-18-16-14-2/h37-39,44H,13-36H2,1-12H3,(H,45,46)
InChIKeyAWIJCIZAFNFOTJ-UHFFFAOYSA-N
XLogP12.75
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.35
LogP ≤ 512.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate
CID 140916959
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol
CID 172557041
tert-butyl N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydecyl]amino]butyl]carbamate
CID 171814668
2-[tert-butyl(dimethyl)silyl]oxy-N-[2-[tert-butyl(dimethyl)silyl]oxydecyl]-N-(5-trityloxypentyl)decan-1-amine
CID 171814705
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate
CID 171814466
[(Z)-non-2-enyl] 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-8-[(Z)-non-2-enoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 171814618
heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate
CID 172557022
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate
CID 171814486
3-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butyl]-6-[4-[2-[tert-butyl(dimethyl)silyl]oxydodecyl-(2-methyldodecyl)amino]butyl]-1,4-dioxane-2,5-dione
CID 158151802
7-[tert-butyl(dimethyl)silyl]oxy-8-[3-[tert-butyl(dimethyl)silyl]oxypropyl-(1-carboxyheptyl)amino]octanoic acid
CID 178066815
[6-[tert-butyl(dimethyl)silyl]oxy-7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-dodecanoyloxypentyl]-[4-(methylamino)butyl]amino]heptyl] 2-octyldecanoate
CID 171814510
7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid
CID 171814490

Frequently Asked Questions

What is the IUPAC name of 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid?
The IUPAC name of 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid (CID 140916956) is 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid.
What is the SMILES notation for 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid?
The canonical SMILES for 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid is CCCCCCCCCCC(CN(CCCCC(O)C(=O)O)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid?
The InChIKey is AWIJCIZAFNFOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H89NO5Si2/c1-13-15-17-19-21-23-25-27-31-37(47-49(9,10)41(3,4)5)35-43(34-30-29-33-39(44)40(45)46)36-38(48-50(11,12)42(6,7)8)32-28-26-24-22-20-18-16-14-2/h37-39,44H,13-36H2,1-12H3,(H,45,46).
What are the key properties of 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid?
6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid has a molecular weight of 744.35 g/mol, XLogP of 12.75, 32 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid is sourced from PubChem (CID 140916956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).