[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate

C39H73NO5Si — CID 19385556

IUPAC[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COCc1ccc(CO[Si](C)(C)C(C)(C)C)cc1)OC
InChIInChI=1S/C39H73NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-40(6)37(41)44-34-39(5,42-7)33-43-31-35-26-28-36(29-27-35)32-45-46(8,9)38(2,3)4/h26-29H,10-25,30-34H2,1-9H3
InChIKeyXFYHDBBSVYBTMB-UHFFFAOYSA-N
MW664.10 g/mol
LogP11.46
Rot. Bonds27

About [3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate

[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate (PubChem CID 19385556) has the molecular formula C39H73NO5Si and a molecular weight of 664.10 g/mol. Its IUPAC name is [3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate.

Molecular Properties

Compound Name[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
PubChem CID19385556
Molecular FormulaC39H73NO5Si
Molecular Weight664.10 g/mol
Exact Mass663.53
IUPAC Name[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COCc1ccc(CO[Si](C)(C)C(C)(C)C)cc1)OC
InChIInChI=1S/C39H73NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-40(6)37(41)44-34-39(5,42-7)33-43-31-35-26-28-36(29-27-35)32-45-46(8,9)38(2,3)4/h26-29H,10-25,30-34H2,1-9H3
InChIKeyXFYHDBBSVYBTMB-UHFFFAOYSA-N
XLogP11.46
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.10
LogP ≤ 511.46
H-Bond Donors ≤ 50
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

[3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 70388860
[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate
CID 57026638
[3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 54398271
tert-butyl-dimethyl-[[4-[[(E)-tridec-2-enoxy]methyl]phenyl]methoxy]silane
CID 10717621
tert-butyl-dimethyl-[[4-(tridec-2-ynoxymethyl)phenyl]methoxy]silane
CID 10550611
[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride
CID 15230848
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methylbenzamide
CID 89407391
methyl N-hexyl-N-methylcarbamate
CID 14923771
ethyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]butanoate
CID 67588790
ethyl N-methyl-N-octylcarbamate
CID 15790108
4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one
CID 159418209
[3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 15230854

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The IUPAC name of [3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate (CID 19385556) is [3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate.
What is the SMILES notation for [3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The canonical SMILES for [3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COCc1ccc(CO[Si](C)(C)C(C)(C)C)cc1)OC.
What is the InChIKey of [3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The InChIKey is XFYHDBBSVYBTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73NO5Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-40(6)37(41)44-34-39(5,42-7)33-43-31-35-26-28-36(29-27-35)32-45-46(8,9)38(2,3)4/h26-29H,10-25,30-34H2,1-9H3.
What are the key properties of [3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate has a molecular weight of 664.10 g/mol, XLogP of 11.46, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate is sourced from PubChem (CID 19385556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).