[(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate

C17H34O3Si — CID 58918255

IUPAC[(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-15(18)19-14-12-10-9-11-13-17(5,6)20-21(7,8)16(2,3)4/h11,13H,9-10,12,14H2,1-8H3/b13-11+
InChIKeyPMKGTQXLFGDREQ-ACCUITESSA-N
MW314.54 g/mol
LogP5.08
Rot. Bonds8

About [(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate

[(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate (PubChem CID 58918255) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is [(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate.

Molecular Properties

Compound Name[(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate
PubChem CID58918255
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name[(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate
SMILESCC(=O)OCCCC/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-15(18)19-14-12-10-9-11-13-17(5,6)20-21(7,8)16(2,3)4/h11,13H,9-10,12,14H2,1-8H3/b13-11+
InChIKeyPMKGTQXLFGDREQ-ACCUITESSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate?
The IUPAC name of [(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate (CID 58918255) is [(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate.
What is the SMILES notation for [(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate?
The canonical SMILES for [(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate is CC(=O)OCCCC/C=C/C(C)(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate?
The InChIKey is PMKGTQXLFGDREQ-ACCUITESSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-15(18)19-14-12-10-9-11-13-17(5,6)20-21(7,8)16(2,3)4/h11,13H,9-10,12,14H2,1-8H3/b13-11+.
What are the key properties of [(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate?
[(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate has a molecular weight of 314.54 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate is sourced from PubChem (CID 58918255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).