3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one

C20H32O4Si — CID 101453809

IUPAC3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one
SMILESCC(C)(C)[Si](OC1=CC(=O)CCC1)(OC1=CC(=O)CCC1)C(C)(C)C
InChIInChI=1S/C20H32O4Si/c1-19(2,3)25(20(4,5)6,23-17-11-7-9-15(21)13-17)24-18-12-8-10-16(22)14-18/h13-14H,7-12H2,1-6H3
InChIKeyKFJBRGBQUDXKBT-UHFFFAOYSA-N
MW364.56 g/mol
LogP5.34
Rot. Bonds4

About 3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one

3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one (PubChem CID 101453809) has the molecular formula C20H32O4Si and a molecular weight of 364.56 g/mol. Its IUPAC name is 3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one
PubChem CID101453809
Molecular FormulaC20H32O4Si
Molecular Weight364.56 g/mol
Exact Mass364.21
IUPAC Name3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one
SMILESCC(C)(C)[Si](OC1=CC(=O)CCC1)(OC1=CC(=O)CCC1)C(C)(C)C
InChIInChI=1S/C20H32O4Si/c1-19(2,3)25(20(4,5)6,23-17-11-7-9-15(21)13-17)24-18-12-8-10-16(22)14-18/h13-14H,7-12H2,1-6H3
InChIKeyKFJBRGBQUDXKBT-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 55.34
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

3-Tri(propan-2-yl)silyloxycyclohex-2-en-1-one
CID 11615972
3-[(Trimethylsilyl)oxy]cyclohex-2-en-1-one
CID 12540647
3-[Ditert-butyl-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxysilyl]oxy-5,5-dimethylcyclohex-2-en-1-one
CID 101453807
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
CID 102382208
CID 102382208

Frequently Asked Questions

What is the IUPAC name of 3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one?
The IUPAC name of 3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one (CID 101453809) is 3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one.
What is the SMILES notation for 3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one?
The canonical SMILES for 3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one is CC(C)(C)[Si](OC1=CC(=O)CCC1)(OC1=CC(=O)CCC1)C(C)(C)C.
What is the InChIKey of 3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one?
The InChIKey is KFJBRGBQUDXKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4Si/c1-19(2,3)25(20(4,5)6,23-17-11-7-9-15(21)13-17)24-18-12-8-10-16(22)14-18/h13-14H,7-12H2,1-6H3.
What are the key properties of 3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one?
3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one has a molecular weight of 364.56 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ditert-butyl-(3-oxocyclohexen-1-yl)oxysilyl]oxycyclohex-2-en-1-one is sourced from PubChem (CID 101453809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).