5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile

C36H62N2O3Si — CID 164705065

IUPAC5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)OCc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C36H62N2O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39-30-35(31-41-42(5,6)36(2,3)4)40-29-34-25-32(27-37)24-33(26-34)28-38/h24-26,35H,7-23,29-31H2,1-6H3/t35-/m1/s1
InChIKeyUNIMNYIZHUUXNA-PGUFJCEWSA-N
MW598.99 g/mol
LogP10.62
Rot. Bonds25

About 5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile

5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile (PubChem CID 164705065) has the molecular formula C36H62N2O3Si and a molecular weight of 598.99 g/mol. Its IUPAC name is 5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile
PubChem CID164705065
Molecular FormulaC36H62N2O3Si
Molecular Weight598.99 g/mol
Exact Mass598.45
IUPAC Name5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)OCc1cc(C#N)cc(C#N)c1
InChIInChI=1S/C36H62N2O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39-30-35(31-41-42(5,6)36(2,3)4)40-29-34-25-32(27-37)24-33(26-34)28-38/h24-26,35H,7-23,29-31H2,1-6H3/t35-/m1/s1
InChIKeyUNIMNYIZHUUXNA-PGUFJCEWSA-N
XLogP10.62
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.99
LogP ≤ 510.62
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

tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane
CID 163751695
4-(bromomethyl)-2-methoxybenzonitrile;(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol;4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxybenzonitrile
CID 163699192
[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 169110885
2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile
CID 152762097
2-(tert-butylamino)-1-[3-(1,3-dihexadecoxypropan-2-yloxymethyl)phenyl]ethanol;hydrochloride
CID 23466090
4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile
CID 170082022
3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
4-(pentoxymethyl)benzonitrile
CID 43275136
benzoic acid;1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-ol
CID 175428188
[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428210
[(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite
CID 167478265

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile (CID 164705065) is 5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile is CCCCCCCCCCCCCCCCCCOC[C@H](CO[Si](C)(C)C(C)(C)C)OCc1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile?
The InChIKey is UNIMNYIZHUUXNA-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H62N2O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39-30-35(31-41-42(5,6)36(2,3)4)40-29-34-25-32(27-37)24-33(26-34)28-38/h24-26,35H,7-23,29-31H2,1-6H3/t35-/m1/s1.
What are the key properties of 5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile?
5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile has a molecular weight of 598.99 g/mol, XLogP of 10.62, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 164705065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).