3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile

C16H23NO3Si — CID 166136317

IUPAC3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile
SMILESCC(C)(C)[Si](C)(C)OCCOc1cc(C#N)ccc1C=O
InChIInChI=1S/C16H23NO3Si/c1-16(2,3)21(4,5)20-9-8-19-15-10-13(11-17)6-7-14(15)12-18/h6-7,10,12H,8-9H2,1-5H3
InChIKeyUFWZHKHTQRECBZ-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.77
Rot. Bonds6

About 3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile

3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile (PubChem CID 166136317) has the molecular formula C16H23NO3Si and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile.

Molecular Properties

Compound Name3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile
PubChem CID166136317
Molecular FormulaC16H23NO3Si
Molecular Weight305.45 g/mol
Exact Mass305.14
IUPAC Name3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile
SMILESCC(C)(C)[Si](C)(C)OCCOc1cc(C#N)ccc1C=O
InChIInChI=1S/C16H23NO3Si/c1-16(2,3)21(4,5)20-9-8-19-15-10-13(11-17)6-7-14(15)12-18/h6-7,10,12H,8-9H2,1-5H3
InChIKeyUFWZHKHTQRECBZ-UHFFFAOYSA-N
XLogP3.77
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-nitrobenzaldehyde
CID 58342218
2-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]benzaldehyde
CID 175203615
4-formyl-3-(3-methylbut-2-enoxy)benzonitrile
CID 101239651
5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]pyridine-3-carbonitrile
CID 174070466
3-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]benzonitrile
CID 69026897
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxybenzaldehyde
CID 19348493
3-[tert-butyl(dimethyl)silyl]oxy-4-fluorobenzonitrile
CID 167718613
3-formyl-4-(2-methylpropoxy)benzonitrile
CID 66553606
2-bromo-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluorobenzonitrile
CID 168990714
3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4,6-dimethylpyrimidin-5-yl]-2-methylbenzaldehyde
CID 58083069
3-[[tert-butyl(dimethyl)silyl]oxymethyl]benzonitrile
CID 22050298
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]benzaldehyde
CID 13305849

Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile?
The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile (CID 166136317) is 3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile.
What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile?
The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile is CC(C)(C)[Si](C)(C)OCCOc1cc(C#N)ccc1C=O.
What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile?
The InChIKey is UFWZHKHTQRECBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3Si/c1-16(2,3)21(4,5)20-9-8-19-15-10-13(11-17)6-7-14(15)12-18/h6-7,10,12H,8-9H2,1-5H3.
What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile?
3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile has a molecular weight of 305.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile is sourced from PubChem (CID 166136317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).