4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one

C19H36O3Si — CID 135020379

IUPAC4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one
SMILESCC(=O)CC(O)C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H36O3Si/c1-13-10-15(22-23(8,9)18(3,4)5)12-19(6,7)17(13)16(21)11-14(2)20/h15-16,21H,10-12H2,1-9H3
InChIKeyFRZNUNFUWYQZBQ-UHFFFAOYSA-N
MW340.58 g/mol
LogP4.85
Rot. Bonds5

About 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one

4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one (PubChem CID 135020379) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one.

Molecular Properties

Compound Name4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one
PubChem CID135020379
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one
SMILESCC(=O)CC(O)C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H36O3Si/c1-13-10-15(22-23(8,9)18(3,4)5)12-19(6,7)17(13)16(21)11-14(2)20/h15-16,21H,10-12H2,1-9H3
InChIKeyFRZNUNFUWYQZBQ-UHFFFAOYSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]methanol
CID 10541081
(E,2R,4S,5S)-5-hydroxy-2,4,6-trimethyl-1-tri(propan-2-yl)silyloxyoct-6-en-3-one
CID 101204275
(E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one
CID 11188731
3-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
CID 11232220
5-[Tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 11325286
5-[Tert-butyl(dimethyl)silyl]oxy-2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
CID 11427744
(2R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)-2,4-dimethylcyclohex-3-en-1-one
CID 11748546
(E,2S,5S,6S)-6-hydroxy-5,7-dimethyl-2-tri(propan-2-yl)silyloxynon-7-en-4-one
CID 12156231
(6R,8aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-5-methyl-2,3,4,6,7,8-hexahydronaphthalen-1-one
CID 15422327
5-[Tert-butyl(dimethyl)silyl]oxy-3-(3-hydroxy-3-methylpent-4-enyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 21604594
(1R,4S,4aR,10aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-4,4a,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulen-5-one
CID 100961255
(E,2S,5R,6S)-6-hydroxy-5,7-dimethyl-2-tri(propan-2-yl)silyloxynon-7-en-4-one
CID 101204226

Frequently Asked Questions

What is the IUPAC name of 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one?
The IUPAC name of 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one (CID 135020379) is 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one.
What is the SMILES notation for 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one?
The canonical SMILES for 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one is CC(=O)CC(O)C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one?
The InChIKey is FRZNUNFUWYQZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-13-10-15(22-23(8,9)18(3,4)5)12-19(6,7)17(13)16(21)11-14(2)20/h15-16,21H,10-12H2,1-9H3.
What are the key properties of 4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one?
4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-4-hydroxybutan-2-one has a molecular weight of 340.58 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]-4-hydroxybutan-2-one is sourced from PubChem (CID 135020379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).