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

C18H28O4Si — CID 101453808

IUPAC3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(O[Si](C)(C)OC2=CC(=O)CC(C)(C)C2)C1
InChIInChI=1S/C18H28O4Si/c1-17(2)9-13(19)7-15(11-17)21-23(5,6)22-16-8-14(20)10-18(3,4)12-16/h7-8H,9-12H2,1-6H3
InChIKeyXCQNEYIJCIXASV-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.27
Rot. Bonds4

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

3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 101453808) has the molecular formula C18H28O4Si and a molecular weight of 336.50 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID101453808
Molecular FormulaC18H28O4Si
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(O[Si](C)(C)OC2=CC(=O)CC(C)(C)C2)C1
InChIInChI=1S/C18H28O4Si/c1-17(2)9-13(19)7-15(11-17)21-23(5,6)22-16-8-14(20)10-18(3,4)12-16/h7-8H,9-12H2,1-6H3
InChIKeyXCQNEYIJCIXASV-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one (CID 101453808) is 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(O[Si](C)(C)OC2=CC(=O)CC(C)(C)C2)C1.
What is the InChIKey of 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XCQNEYIJCIXASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4Si/c1-17(2)9-13(19)7-15(11-17)21-23(5,6)22-16-8-14(20)10-18(3,4)12-16/h7-8H,9-12H2,1-6H3.
What are the key properties of 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one?
3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 336.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)oxy-dimethylsilyl]oxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 101453808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).