[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate

C19H36O3Si — CID 10497384

IUPAC[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C(C)CCC(CO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C19H36O3Si/c1-14-10-11-16(12-22-23(8,9)18(3,4)5)19(6,7)17(14)13-21-15(2)20/h16H,10-13H2,1-9H3
InChIKeyMBBRTUUXSXAUFP-UHFFFAOYSA-N
MW340.58 g/mol
LogP5.32
Rot. Bonds5

About [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate

[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate (PubChem CID 10497384) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate
PubChem CID10497384
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C(C)CCC(CO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C19H36O3Si/c1-14-10-11-16(12-22-23(8,9)18(3,4)5)19(6,7)17(14)13-21-15(2)20/h16H,10-13H2,1-9H3
InChIKeyMBBRTUUXSXAUFP-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl acetate
CID 71817034
[(4aS,8aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,8a-dihydro-3H-naphthalen-1-yl]methyl acetate
CID 135003428
[2-(4-Tert-butylcyclohexylidene)-3-trimethylsilylpropyl] 2,2-dimethylpropanoate
CID 12062913
3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate
CID 24997217
[(7S,9R)-2,3,6,6-tetramethyl-7-tri(propan-2-yl)silyloxy-1,4,5,7,8,9-hexahydrobenzo[7]annulen-9-yl] acetate
CID 49831439

Frequently Asked Questions

What is the IUPAC name of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate?
The IUPAC name of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate (CID 10497384) is [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate?
The canonical SMILES for [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C(C)CCC(CO[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate?
The InChIKey is MBBRTUUXSXAUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-14-10-11-16(12-22-23(8,9)18(3,4)5)19(6,7)17(14)13-21-15(2)20/h16H,10-13H2,1-9H3.
What are the key properties of [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate?
[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate has a molecular weight of 340.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,6-trimethylcyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 10497384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).