(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one

C17H34O2Si — CID 11472059

IUPAC(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one
SMILESCC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)CC
InChIInChI=1S/C17H34O2Si/c1-10-12-13(3)16(14(4)15(18)11-2)19-20(8,9)17(5,6)7/h12,14,16H,10-11H2,1-9H3/b13-12+/t14-,16-/m1/s1
InChIKeyPFBWJMWRKWJDBM-WSGWYYKGSA-N
MW298.54 g/mol
LogP5.35
Rot. Bonds7

About (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one

(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one (PubChem CID 11472059) has the molecular formula C17H34O2Si and a molecular weight of 298.54 g/mol. Its IUPAC name is (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one.

Molecular Properties

Compound Name(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one
PubChem CID11472059
Molecular FormulaC17H34O2Si
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one
SMILESCC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)CC
InChIInChI=1S/C17H34O2Si/c1-10-12-13(3)16(14(4)15(18)11-2)19-20(8,9)17(5,6)7/h12,14,16H,10-11H2,1-9H3/b13-12+/t14-,16-/m1/s1
InChIKeyPFBWJMWRKWJDBM-WSGWYYKGSA-N
XLogP5.35
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 ≤ 55.35
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,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one?
The IUPAC name of (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one (CID 11472059) is (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one.
What is the SMILES notation for (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one?
The canonical SMILES for (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one is CC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)CC.
What is the InChIKey of (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one?
The InChIKey is PFBWJMWRKWJDBM-WSGWYYKGSA-N. The full InChI is InChI=1S/C17H34O2Si/c1-10-12-13(3)16(14(4)15(18)11-2)19-20(8,9)17(5,6)7/h12,14,16H,10-11H2,1-9H3/b13-12+/t14-,16-/m1/s1.
What are the key properties of (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one?
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one has a molecular weight of 298.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one is sourced from PubChem (CID 11472059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).