(E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one

C17H34O2Si — CID 134861574

IUPAC(E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one
SMILESCC(=O)/C=C/[C@H](C)[C@H](CC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O2Si/c1-13(2)12-16(14(3)10-11-15(4)18)19-20(8,9)17(5,6)7/h10-11,13-14,16H,12H2,1-9H3/b11-10+/t14-,16-/m0/s1
InChIKeyWWWASMMRUWVJGY-BJCHZKIZSA-N
MW298.54 g/mol
LogP5.20
Rot. Bonds7

About (E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one

(E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one (PubChem CID 134861574) has the molecular formula C17H34O2Si and a molecular weight of 298.54 g/mol. Its IUPAC name is (E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one.

Molecular Properties

Compound Name(E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one
PubChem CID134861574
Molecular FormulaC17H34O2Si
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name(E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one
SMILESCC(=O)/C=C/[C@H](C)[C@H](CC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O2Si/c1-13(2)12-16(14(3)10-11-15(4)18)19-20(8,9)17(5,6)7/h10-11,13-14,16H,12H2,1-9H3/b11-10+/t14-,16-/m0/s1
InChIKeyWWWASMMRUWVJGY-BJCHZKIZSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one?
The IUPAC name of (E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one (CID 134861574) is (E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one.
What is the SMILES notation for (E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one?
The canonical SMILES for (E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one is CC(=O)/C=C/[C@H](C)[C@H](CC(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one?
The InChIKey is WWWASMMRUWVJGY-BJCHZKIZSA-N. The full InChI is InChI=1S/C17H34O2Si/c1-13(2)12-16(14(3)10-11-15(4)18)19-20(8,9)17(5,6)7/h10-11,13-14,16H,12H2,1-9H3/b11-10+/t14-,16-/m0/s1.
What are the key properties of (E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one?
(E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one has a molecular weight of 298.54 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethylnon-3-en-2-one is sourced from PubChem (CID 134861574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).