1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one

C23H42O2Si — CID 54045368

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C23H42O2Si/c1-10-11-12-13-19(24)14-15-21-18(2)16-20(17-23(21,6)7)25-26(8,9)22(3,4)5/h14-15,20H,10-13,16-17H2,1-9H3
InChIKeyLPEKKVMHJHGVLY-UHFFFAOYSA-N
MW378.67 g/mol
LogP7.22
Rot. Bonds8

About 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one

1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one (PubChem CID 54045368) has the molecular formula C23H42O2Si and a molecular weight of 378.67 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one
PubChem CID54045368
Molecular FormulaC23H42O2Si
Molecular Weight378.67 g/mol
Exact Mass378.30
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C23H42O2Si/c1-10-11-12-13-19(24)14-15-21-18(2)16-20(17-23(21,6)7)25-26(8,9)22(3,4)5/h14-15,20H,10-13,16-17H2,1-9H3
InChIKeyLPEKKVMHJHGVLY-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one (CID 54045368) is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one is CCCCCC(=O)C=CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one?
The InChIKey is LPEKKVMHJHGVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O2Si/c1-10-11-12-13-19(24)14-15-21-18(2)16-20(17-23(21,6)7)25-26(8,9)22(3,4)5/h14-15,20H,10-13,16-17H2,1-9H3.
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one?
1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one has a molecular weight of 378.67 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one is sourced from PubChem (CID 54045368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).