3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one

C24H40O4Si — CID 101453807

IUPAC3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(O[Si](OC2=CC(=O)CC(C)(C)C2)(C(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C24H40O4Si/c1-21(2,3)29(22(4,5)6,27-19-11-17(25)13-23(7,8)15-19)28-20-12-18(26)14-24(9,10)16-20/h11-12H,13-16H2,1-10H3
InChIKeyMCOKAIBXHKGPQW-UHFFFAOYSA-N
MW420.67 g/mol
LogP6.61
Rot. Bonds4

About 3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one

3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 101453807) has the molecular formula C24H40O4Si and a molecular weight of 420.67 g/mol. Its IUPAC name is 3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID101453807
Molecular FormulaC24H40O4Si
Molecular Weight420.67 g/mol
Exact Mass420.27
IUPAC Name3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(O[Si](OC2=CC(=O)CC(C)(C)C2)(C(C)(C)C)C(C)(C)C)C1
InChIInChI=1S/C24H40O4Si/c1-21(2,3)29(22(4,5)6,27-19-11-17(25)13-23(7,8)15-19)28-20-12-18(26)14-24(9,10)16-20/h11-12H,13-16H2,1-10H3
InChIKeyMCOKAIBXHKGPQW-UHFFFAOYSA-N
XLogP6.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-3-trimethylsilyloxycyclohex-2-en-1-one
CID 12822761
3-[Tert-butyl(dimethyl)silyl]oxy-5-methylcyclohex-2-en-1-one
CID 15660281
3-[Ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one
CID 101453809
6,6-Dimethyl-3-trimethylsilyloxycyclohex-2-en-1-one
CID 175284887
6-Methyl-3-tri(propan-2-yl)silyloxycyclohex-2-en-1-one
CID 86046793
3-[(5,5-Dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one
CID 101453808
(1S,5R)-6,6-dimethyl-4-tri(propan-2-yl)silyloxybicyclo[3.1.1]hept-3-en-2-one
CID 102464882
1-[4-[Tert-butyl(dimethyl)silyl]oxy-2,2,6,6-tetramethylcyclohex-3-en-1-yl]ethanone
CID 102511329

Frequently Asked Questions

What is the IUPAC name of 3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one (CID 101453807) is 3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(O[Si](OC2=CC(=O)CC(C)(C)C2)(C(C)(C)C)C(C)(C)C)C1.
What is the InChIKey of 3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is MCOKAIBXHKGPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4Si/c1-21(2,3)29(22(4,5)6,27-19-11-17(25)13-23(7,8)15-19)28-20-12-18(26)14-24(9,10)16-20/h11-12H,13-16H2,1-10H3.
What are the key properties of 3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one?
3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 420.67 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 101453807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).