2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile

C21H43NO2Si — CID 152762097

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile
SMILESCCCCCCCCCCCCOCC(C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H43NO2Si/c1-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-22)24-25(5,6)21(2,3)4/h20H,7-17,19H2,1-6H3
InChIKeyPQPFEJJHLBPCLR-UHFFFAOYSA-N
MW369.67 g/mol
LogP6.84
Rot. Bonds15

About 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile

2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile (PubChem CID 152762097) has the molecular formula C21H43NO2Si and a molecular weight of 369.67 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile
PubChem CID152762097
Molecular FormulaC21H43NO2Si
Molecular Weight369.67 g/mol
Exact Mass369.31
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile
SMILESCCCCCCCCCCCCOCC(C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H43NO2Si/c1-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-22)24-25(5,6)21(2,3)4/h20H,7-17,19H2,1-6H3
InChIKeyPQPFEJJHLBPCLR-UHFFFAOYSA-N
XLogP6.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.67
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanethioamide
CID 90318368
1-butoxypropan-2-yloxy-tert-butyl-dimethylsilane
CID 91697262
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(8-octylsulfanyloctoxy)propan-1-ol
CID 162458935
(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enenitrile
CID 11687136
tert-butyl-hexacosoxy-dimethylsilane
CID 6430213
5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile
CID 164705065
4-decoxy-3-hydroxybutanenitrile
CID 71328486
2-[tert-butyl(dimethyl)silyl]oxytetradeca-6,12-diynenitrile
CID 135071982
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520
tert-butyl-[(11R)-henicosa-6,9-diyn-11-yl]oxy-dimethylsilane
CID 71377830
(1-heptadecoxy-3-trimethylsilyloxypropan-2-yl)oxy-trimethylsilane
CID 91733516

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile (CID 152762097) is 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile is CCCCCCCCCCCCOCC(C#N)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile?
The InChIKey is PQPFEJJHLBPCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO2Si/c1-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-22)24-25(5,6)21(2,3)4/h20H,7-17,19H2,1-6H3.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile?
2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile has a molecular weight of 369.67 g/mol, XLogP of 6.84, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-3-dodecoxypropanenitrile is sourced from PubChem (CID 152762097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).