(E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one

C18H36O2Si — CID 134865997

IUPAC(E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one
SMILESCCC[C@@H](C)/C=C(\C)C(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O2Si/c1-10-11-14(2)12-15(3)17(19)16(4)13-20-21(8,9)18(5,6)7/h12,14,16H,10-11,13H2,1-9H3/b15-12+/t14-,16-/m1/s1
InChIKeyGZPIZHJYRXFKKJ-BTAXDJAESA-N
MW312.57 g/mol
LogP5.60
Rot. Bonds8

About (E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one

(E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one (PubChem CID 134865997) has the molecular formula C18H36O2Si and a molecular weight of 312.57 g/mol. Its IUPAC name is (E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one.

Molecular Properties

Compound Name(E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one
PubChem CID134865997
Molecular FormulaC18H36O2Si
Molecular Weight312.57 g/mol
Exact Mass312.25
IUPAC Name(E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one
SMILESCCC[C@@H](C)/C=C(\C)C(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O2Si/c1-10-11-14(2)12-15(3)17(19)16(4)13-20-21(8,9)18(5,6)7/h12,14,16H,10-11,13H2,1-9H3/b15-12+/t14-,16-/m1/s1
InChIKeyGZPIZHJYRXFKKJ-BTAXDJAESA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.57
LogP ≤ 55.60
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,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one?
The IUPAC name of (E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one (CID 134865997) is (E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one.
What is the SMILES notation for (E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one?
The canonical SMILES for (E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one is CCC[C@@H](C)/C=C(\C)C(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one?
The InChIKey is GZPIZHJYRXFKKJ-BTAXDJAESA-N. The full InChI is InChI=1S/C18H36O2Si/c1-10-11-14(2)12-15(3)17(19)16(4)13-20-21(8,9)18(5,6)7/h12,14,16H,10-11,13H2,1-9H3/b15-12+/t14-,16-/m1/s1.
What are the key properties of (E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one?
(E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one has a molecular weight of 312.57 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-en-3-one is sourced from PubChem (CID 134865997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).