(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one

C24H44O2Si — CID 11014696

IUPAC(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one
SMILESCC1=C(CC/C(C)=C/CCC(=O)CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C24H44O2Si/c1-19(15-16-22-20(2)13-11-17-24(22,6)7)12-10-14-21(25)18-26-27(8,9)23(3,4)5/h12H,10-11,13-18H2,1-9H3/b19-12+
InChIKeyUIOPBAFCRNQZJU-XDHOZWIPSA-N
MW392.70 g/mol
LogP7.61
Rot. Bonds9

About (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one

(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one (PubChem CID 11014696) has the molecular formula C24H44O2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one.

Molecular Properties

Compound Name(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one
PubChem CID11014696
Molecular FormulaC24H44O2Si
Molecular Weight392.70 g/mol
Exact Mass392.31
IUPAC Name(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one
SMILESCC1=C(CC/C(C)=C/CCC(=O)CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1
InChIInChI=1S/C24H44O2Si/c1-19(15-16-22-20(2)13-11-17-24(22,6)7)12-10-14-21(25)18-26-27(8,9)23(3,4)5/h12H,10-11,13-18H2,1-9H3/b19-12+
InChIKeyUIOPBAFCRNQZJU-XDHOZWIPSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one?
The IUPAC name of (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one (CID 11014696) is (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one.
What is the SMILES notation for (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one?
The canonical SMILES for (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one is CC1=C(CC/C(C)=C/CCC(=O)CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1.
What is the InChIKey of (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one?
The InChIKey is UIOPBAFCRNQZJU-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H44O2Si/c1-19(15-16-22-20(2)13-11-17-24(22,6)7)12-10-14-21(25)18-26-27(8,9)23(3,4)5/h12H,10-11,13-18H2,1-9H3/b19-12+.
What are the key properties of (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one?
(E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one has a molecular weight of 392.70 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-en-2-one is sourced from PubChem (CID 11014696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).