3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal

C16H28O3Si — CID 139608803

IUPAC3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal
SMILESCC(=CC=O)C1CC(=O)CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-12(9-10-17)14-11-13(18)7-8-15(14)19-20(5,6)16(2,3)4/h9-10,14-15H,7-8,11H2,1-6H3
InChIKeyQPXVBOGKAUGLJC-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.89
Rot. Bonds4

About 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal

3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal (PubChem CID 139608803) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal.

Molecular Properties

Compound Name3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal
PubChem CID139608803
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal
SMILESCC(=CC=O)C1CC(=O)CCC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-12(9-10-17)14-11-13(18)7-8-15(14)19-20(5,6)16(2,3)4/h9-10,14-15H,7-8,11H2,1-6H3
InChIKeyQPXVBOGKAUGLJC-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal?
The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal (CID 139608803) is 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal.
What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal?
The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal is CC(=CC=O)C1CC(=O)CCC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal?
The InChIKey is QPXVBOGKAUGLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-12(9-10-17)14-11-13(18)7-8-15(14)19-20(5,6)16(2,3)4/h9-10,14-15H,7-8,11H2,1-6H3.
What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal?
3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal has a molecular weight of 296.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl]but-2-enal is sourced from PubChem (CID 139608803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).