(2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile

C21H35NOSi — CID 10860902

IUPAC(2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile
SMILESCC[Si](CC)(CC)OC1CCC(C)(C)C(/C=C/C(C)=C/C#N)=C1C
InChIInChI=1S/C21H35NOSi/c1-8-24(9-2,10-3)23-20-13-15-21(6,7)19(18(20)5)12-11-17(4)14-16-22/h11-12,14,20H,8-10,13,15H2,1-7H3/b12-11+,17-14+
InChIKeyQNYKIHWAOPMOQF-MUIYJVFTSA-N
MW345.60 g/mol
LogP6.54
Rot. Bonds7

About (2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile

(2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile (PubChem CID 10860902) has the molecular formula C21H35NOSi and a molecular weight of 345.60 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile
PubChem CID10860902
Molecular FormulaC21H35NOSi
Molecular Weight345.60 g/mol
Exact Mass345.25
IUPAC Name(2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile
SMILESCC[Si](CC)(CC)OC1CCC(C)(C)C(/C=C/C(C)=C/C#N)=C1C
InChIInChI=1S/C21H35NOSi/c1-8-24(9-2,10-3)23-20-13-15-21(6,7)19(18(20)5)12-11-17(4)14-16-22/h11-12,14,20H,8-10,13,15H2,1-7H3/b12-11+,17-14+
InChIKeyQNYKIHWAOPMOQF-MUIYJVFTSA-N
XLogP6.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.60
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
CID 11810208
(2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile
CID 14631319
(2E,4E,6E)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-methylhepta-2,4,6-trienenitrile
CID 121374047
methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate
CID 67089209
tert-butyl-dimethyl-[(1R)-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-yl]oxysilane
CID 23258409
(2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile
CID 10709150
[3-[(1E,3E,5E,7Z)-3,7-dimethyl-9-oxonona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] nitrite
CID 59256258
(2E,4E,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
5-[3,3-dideuterio-6,6-dimethyl-2-(trideuteriomethyl)cyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile
CID 57369176
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 11180552
(2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal
CID 161341258
ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate
CID 57326421

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile (CID 10860902) is (2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile is CC[Si](CC)(CC)OC1CCC(C)(C)C(/C=C/C(C)=C/C#N)=C1C.
What is the InChIKey of (2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile?
The InChIKey is QNYKIHWAOPMOQF-MUIYJVFTSA-N. The full InChI is InChI=1S/C21H35NOSi/c1-8-24(9-2,10-3)23-20-13-15-21(6,7)19(18(20)5)12-11-17(4)14-16-22/h11-12,14,20H,8-10,13,15H2,1-7H3/b12-11+,17-14+.
What are the key properties of (2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile?
(2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile has a molecular weight of 345.60 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile is sourced from PubChem (CID 10860902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).