(1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one

C12H22O2Si — CID 135020802

IUPAC(1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one
SMILESC=CCC(=O)/C=C/O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O2Si/c1-7-8-11(13)9-10-14-15(5,6)12(2,3)4/h7,9-10H,1,8H2,2-6H3/b10-9+
InChIKeyKHHFNDIEWBKWII-MDZDMXLPSA-N
MW226.39 g/mol
LogP3.67
Rot. Bonds5

About (1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one

(1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one (PubChem CID 135020802) has the molecular formula C12H22O2Si and a molecular weight of 226.39 g/mol. Its IUPAC name is (1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one.

Molecular Properties

Compound Name(1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one
PubChem CID135020802
Molecular FormulaC12H22O2Si
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Name(1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one
SMILESC=CCC(=O)/C=C/O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O2Si/c1-7-8-11(13)9-10-14-15(5,6)12(2,3)4/h7,9-10H,1,8H2,2-6H3/b10-9+
InChIKeyKHHFNDIEWBKWII-MDZDMXLPSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one?
The IUPAC name of (1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one (CID 135020802) is (1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one.
What is the SMILES notation for (1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one?
The canonical SMILES for (1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one is C=CCC(=O)/C=C/O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one?
The InChIKey is KHHFNDIEWBKWII-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H22O2Si/c1-7-8-11(13)9-10-14-15(5,6)12(2,3)4/h7,9-10H,1,8H2,2-6H3/b10-9+.
What are the key properties of (1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one?
(1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one has a molecular weight of 226.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-one is sourced from PubChem (CID 135020802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).