4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol

C19H36O2Si — CID 67929451

IUPAC4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol
SMILESCC1=C(C=CC(C)O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H36O2Si/c1-14-12-16(21-22(8,9)18(3,4)5)13-19(6,7)17(14)11-10-15(2)20/h10-11,15-16,20H,12-13H2,1-9H3
InChIKeyLCEVJSQXUPPTSI-UHFFFAOYSA-N
MW324.58 g/mol
LogP5.45
Rot. Bonds4

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

4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol (PubChem CID 67929451) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol.

Molecular Properties

Compound Name4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol
PubChem CID67929451
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol
SMILESCC1=C(C=CC(C)O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H36O2Si/c1-14-12-16(21-22(8,9)18(3,4)5)13-19(6,7)17(14)11-10-15(2)20/h10-11,15-16,20H,12-13H2,1-9H3
InChIKeyLCEVJSQXUPPTSI-UHFFFAOYSA-N
XLogP5.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol?
The IUPAC name of 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol (CID 67929451) is 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol.
What is the SMILES notation for 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol?
The canonical SMILES for 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol is CC1=C(C=CC(C)O)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol?
The InChIKey is LCEVJSQXUPPTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-14-12-16(21-22(8,9)18(3,4)5)13-19(6,7)17(14)11-10-15(2)20/h10-11,15-16,20H,12-13H2,1-9H3.
What are the key properties of 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol?
4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol has a molecular weight of 324.58 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-ol is sourced from PubChem (CID 67929451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).