(1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate

C13H22NO2Si- — CID 135041625

IUPAC(1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate
SMILESC=CCC([O-])(C#N)/C=C/O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H22NO2Si/c1-7-8-13(15,11-14)9-10-16-17(5,6)12(2,3)4/h7,9-10H,1,8H2,2-6H3/q-1/b10-9+
InChIKeyAOCINIITOYIBNY-MDZDMXLPSA-N
MW252.41 g/mol
LogP2.72
Rot. Bonds5

About (1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate

(1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate (PubChem CID 135041625) has the molecular formula C13H22NO2Si- and a molecular weight of 252.41 g/mol. Its IUPAC name is (1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate.

Molecular Properties

Compound Name(1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate
PubChem CID135041625
Molecular FormulaC13H22NO2Si-
Molecular Weight252.41 g/mol
Exact Mass252.14
IUPAC Name(1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate
SMILESC=CCC([O-])(C#N)/C=C/O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H22NO2Si/c1-7-8-13(15,11-14)9-10-16-17(5,6)12(2,3)4/h7,9-10H,1,8H2,2-6H3/q-1/b10-9+
InChIKeyAOCINIITOYIBNY-MDZDMXLPSA-N
XLogP2.72
TPSA56.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate?
The IUPAC name of (1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate (CID 135041625) is (1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate.
What is the SMILES notation for (1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate?
The canonical SMILES for (1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate is C=CCC([O-])(C#N)/C=C/O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate?
The InChIKey is AOCINIITOYIBNY-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H22NO2Si/c1-7-8-13(15,11-14)9-10-16-17(5,6)12(2,3)4/h7,9-10H,1,8H2,2-6H3/q-1/b10-9+.
What are the key properties of (1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate?
(1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate has a molecular weight of 252.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyanohexa-1,5-dien-3-olate is sourced from PubChem (CID 135041625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).