(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one

C21H38O2Si — CID 22150779

IUPAC(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one
SMILESCCCC(=O)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C21H38O2Si/c1-10-11-17(22)12-13-19-16(2)14-18(15-21(19,6)7)23-24(8,9)20(3,4)5/h12-13,18H,10-11,14-15H2,1-9H3/b13-12+
InChIKeyGBHQCADYABKDFB-OUKQBFOZSA-N
MW350.62 g/mol
LogP6.44
Rot. Bonds6

About (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one

(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one (PubChem CID 22150779) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one
PubChem CID22150779
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one
SMILESCCCC(=O)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C21H38O2Si/c1-10-11-17(22)12-13-19-16(2)14-18(15-21(19,6)7)23-24(8,9)20(3,4)5/h12-13,18H,10-11,14-15H2,1-9H3/b13-12+
InChIKeyGBHQCADYABKDFB-OUKQBFOZSA-N
XLogP6.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one?
The IUPAC name of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one (CID 22150779) is (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one.
What is the SMILES notation for (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one?
The canonical SMILES for (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one is CCCC(=O)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one?
The InChIKey is GBHQCADYABKDFB-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-10-11-17(22)12-13-19-16(2)14-18(15-21(19,6)7)23-24(8,9)20(3,4)5/h12-13,18H,10-11,14-15H2,1-9H3/b13-12+.
What are the key properties of (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one?
(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one has a molecular weight of 350.62 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one is sourced from PubChem (CID 22150779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).