(E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile

C21H33NOSi — CID 10337521

IUPAC(E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile
SMILESCc1cc(CCCC/C=C/C#N)cc(C)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H33NOSi/c1-17-15-19(13-11-9-8-10-12-14-22)16-18(2)20(17)23-24(6,7)21(3,4)5/h10,12,15-16H,8-9,11,13H2,1-7H3/b12-10+
InChIKeyYPGCBHKHVOVPIC-ZRDIBKRKSA-N
MW343.59 g/mol
LogP6.48
Rot. Bonds7

About (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile

(E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile (PubChem CID 10337521) has the molecular formula C21H33NOSi and a molecular weight of 343.59 g/mol. Its IUPAC name is (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile.

Molecular Properties

Compound Name(E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile
PubChem CID10337521
Molecular FormulaC21H33NOSi
Molecular Weight343.59 g/mol
Exact Mass343.23
IUPAC Name(E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile
SMILESCc1cc(CCCC/C=C/C#N)cc(C)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H33NOSi/c1-17-15-19(13-11-9-8-10-12-14-22)16-18(2)20(17)23-24(6,7)21(3,4)5/h10,12,15-16H,8-9,11,13H2,1-7H3/b12-10+
InChIKeyYPGCBHKHVOVPIC-ZRDIBKRKSA-N
XLogP6.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.59
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile?
The IUPAC name of (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile (CID 10337521) is (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile.
What is the SMILES notation for (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile?
The canonical SMILES for (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile is Cc1cc(CCCC/C=C/C#N)cc(C)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile?
The InChIKey is YPGCBHKHVOVPIC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H33NOSi/c1-17-15-19(13-11-9-8-10-12-14-22)16-18(2)20(17)23-24(6,7)21(3,4)5/h10,12,15-16H,8-9,11,13H2,1-7H3/b12-10+.
What are the key properties of (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile?
(E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile has a molecular weight of 343.59 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylphenyl]hept-2-enenitrile is sourced from PubChem (CID 10337521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).