(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile

C14H25NO2Si — CID 11288616

IUPAC(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile
SMILESCC(C)(C=O)[C@H](/C=C/C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H25NO2Si/c1-13(2,3)18(6,7)17-12(9-8-10-15)14(4,5)11-16/h8-9,11-12H,1-7H3/b9-8+/t12-/m0/s1
InChIKeyFLSYQRGSILXRSV-BCPZQOPPSA-N
MW267.44 g/mol
LogP3.68
Rot. Bonds5

About (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile

(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile (PubChem CID 11288616) has the molecular formula C14H25NO2Si and a molecular weight of 267.44 g/mol. Its IUPAC name is (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile.

Molecular Properties

Compound Name(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile
PubChem CID11288616
Molecular FormulaC14H25NO2Si
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile
SMILESCC(C)(C=O)[C@H](/C=C/C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H25NO2Si/c1-13(2,3)18(6,7)17-12(9-8-10-15)14(4,5)11-16/h8-9,11-12H,1-7H3/b9-8+/t12-/m0/s1
InChIKeyFLSYQRGSILXRSV-BCPZQOPPSA-N
XLogP3.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyhex-2-enenitrile
CID 10514274
5-[tert-butyl(dimethyl)silyl]oxyhept-2-enenitrile
CID 123172359
(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal
CID 10955754
tert-butyl-(4,4-dimethylpent-1-en-3-yloxy)-dimethylsilane
CID 14644027
2-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilylpent-4-ynal
CID 58461604
(E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-2-enenitrile
CID 101169649
(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enenitrile
CID 11687136
tert-butyl-dimethyl-[(E,2S)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]oxysilane
CID 10980030
(E,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-3-trimethylsilyloxyoct-6-enal
CID 156686212
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal
CID 138980521
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid
CID 87423006
4-[tert-butyl(dimethyl)silyl]oxyoct-2-enal
CID 71343055

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile?
The IUPAC name of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile (CID 11288616) is (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile.
What is the SMILES notation for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile?
The canonical SMILES for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile is CC(C)(C=O)[C@H](/C=C/C#N)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile?
The InChIKey is FLSYQRGSILXRSV-BCPZQOPPSA-N. The full InChI is InChI=1S/C14H25NO2Si/c1-13(2,3)18(6,7)17-12(9-8-10-15)14(4,5)11-16/h8-9,11-12H,1-7H3/b9-8+/t12-/m0/s1.
What are the key properties of (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile?
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile has a molecular weight of 267.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-oxohex-2-enenitrile is sourced from PubChem (CID 11288616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).