(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile

C26H33NO2Si — CID 10993491

IUPAC(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile
SMILESC=C(C#N)C(O)CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H33NO2Si/c1-21(16-17-25(28)22(2)20-27)18-19-29-30(26(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18,25,28H,2,16-17,19H2,1,3-5H3/b21-18+
InChIKeyARLISLKAQGUPCL-DYTRJAOYSA-N
MW419.64 g/mol
LogP4.73
Rot. Bonds9

About (E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile

(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile (PubChem CID 10993491) has the molecular formula C26H33NO2Si and a molecular weight of 419.64 g/mol. Its IUPAC name is (E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile.

Molecular Properties

Compound Name(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile
PubChem CID10993491
Molecular FormulaC26H33NO2Si
Molecular Weight419.64 g/mol
Exact Mass419.23
IUPAC Name(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile
SMILESC=C(C#N)C(O)CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H33NO2Si/c1-21(16-17-25(28)22(2)20-27)18-19-29-30(26(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18,25,28H,2,16-17,19H2,1,3-5H3/b21-18+
InChIKeyARLISLKAQGUPCL-DYTRJAOYSA-N
XLogP4.73
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-(8-chloro-3,7-dimethylocta-2,6-dienoxy)-diphenylsilane
CID 72997103
(E)-4-[tert-butyl(diphenyl)silyl]oxy-2-formylbut-2-enenitrile
CID 134889501
tert-butyl-[(2E,6Z)-7-methoxy-3-methylhepta-2,6-dienoxy]-diphenylsilane
CID 10763220
tert-butyl-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]-diphenylsilane
CID 100941395
(2E)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 25068244
(2E,6E)-8-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-6-methylocta-2,6-dien-1-ol
CID 10740934
[(E,2R,3S)-8-[tert-butyl(diphenyl)silyl]oxy-1,2-dihydroxy-2,6-dimethyloct-6-en-3-yl] benzoate
CID 10768955
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-5-methylhex-5-en-2-ol
CID 16736189
tert-butyl-[(2E,6E,10Z)-3-ethyl-7,11-dimethyltrideca-2,6,10-trienoxy]-diphenylsilane
CID 10624878
tert-butyl-diphenyl-[(2E,5S,6Z)-3,5,7-trimethylnona-2,6-dien-8-ynoxy]silane
CID 11362057
(E,2S)-5-[tert-butyl(diphenyl)silyl]oxy-1-(3,3-dimethyloxiran-2-yl)-3-methylpent-3-en-2-ol
CID 56600016
(E)-5-[tert-butyl(diphenyl)silyl]oxy-3-methylpent-2-en-1-ol
CID 135030069

Frequently Asked Questions

What is the IUPAC name of (E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile?
The IUPAC name of (E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile (CID 10993491) is (E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile.
What is the SMILES notation for (E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile?
The canonical SMILES for (E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile is C=C(C#N)C(O)CC/C(C)=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile?
The InChIKey is ARLISLKAQGUPCL-DYTRJAOYSA-N. The full InChI is InChI=1S/C26H33NO2Si/c1-21(16-17-25(28)22(2)20-27)18-19-29-30(26(3,4)5,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,18,25,28H,2,16-17,19H2,1,3-5H3/b21-18+.
What are the key properties of (E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile?
(E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile has a molecular weight of 419.64 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6-methyl-2-methylideneoct-6-enenitrile is sourced from PubChem (CID 10993491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).