ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate

C19H33NO3Si — CID 54598134

IUPACethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H33NO3Si/c1-10-22-16(21)19(13-20)14(2)11-15(12-18(19,6)7)23-24(8,9)17(3,4)5/h11,14H,10,12H2,1-9H3
InChIKeyARBGUGAFRZXQFT-UHFFFAOYSA-N
MW351.56 g/mol
LogP5.03
Rot. Bonds4

About ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate (PubChem CID 54598134) has the molecular formula C19H33NO3Si and a molecular weight of 351.56 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
PubChem CID54598134
Molecular FormulaC19H33NO3Si
Molecular Weight351.56 g/mol
Exact Mass351.22
IUPAC Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H33NO3Si/c1-10-22-16(21)19(13-20)14(2)11-15(12-18(19,6)7)23-24(8,9)17(3,4)5/h11,14H,10,12H2,1-9H3
InChIKeyARBGUGAFRZXQFT-UHFFFAOYSA-N
XLogP5.03
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate (CID 54598134) is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1(C#N)C(C)C=C(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is ARBGUGAFRZXQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3Si/c1-10-22-16(21)19(13-20)14(2)11-15(12-18(19,6)7)23-24(8,9)17(3,4)5/h11,14H,10,12H2,1-9H3.
What are the key properties of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate?
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 351.56 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-cyano-2,6,6-trimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 54598134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).