[(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate

C18H36O3Si — CID 139263528

IUPAC[(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate
SMILESCCCC[C@@H](/C=C/C(C)(C)OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si/c1-10-11-12-16(21-22(8,9)17(3,4)5)13-14-18(6,7)20-15(2)19/h13-14,16H,10-12H2,1-9H3/b14-13+/t16-/m0/s1
InChIKeyYMDJZQNMUKHRKF-VUSFMPOISA-N
MW328.57 g/mol
LogP5.46
Rot. Bonds8

About [(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate

[(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate (PubChem CID 139263528) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is [(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate
PubChem CID139263528
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name[(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate
SMILESCCCC[C@@H](/C=C/C(C)(C)OC(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si/c1-10-11-12-16(21-22(8,9)17(3,4)5)13-14-18(6,7)20-15(2)19/h13-14,16H,10-12H2,1-9H3/b14-13+/t16-/m0/s1
InChIKeyYMDJZQNMUKHRKF-VUSFMPOISA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 13821292
[(2Z,4E,8Z)-1-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-6-yl] acetate
CID 134946270
[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
(1r,4s)-4-{[Tert-butyl(dimethyl)silyl]oxy}-2-cyclopenten-1-yl acetate
CID 10956197
(1S,4R)-1-Acetoxy-4-(tert-butyldimethylsilanyloxy)-2-cyclohexene
CID 10978542
tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
(E)-tert-Butyl 11-(tert-butyldimethylsilyloxy)-2-undecenoate
CID 24859311
[(E)-7-[tert-butyl(dimethyl)silyl]oxy-7-methyloct-5-enyl] acetate
CID 58918255
[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylhept-3-en-2-yl] acetate
CID 10859995
tert-butyl-[(Z)-4-methoxyoct-2-enoxy]-dimethylsilane
CID 11529167
ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate
CID 12000508
[(2Z,4S,5S,6Z)-8-acetyloxy-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienyl] acetate
CID 14737941

Frequently Asked Questions

What is the IUPAC name of [(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate?
The IUPAC name of [(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate (CID 139263528) is [(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate.
What is the SMILES notation for [(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate?
The canonical SMILES for [(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate is CCCC[C@@H](/C=C/C(C)(C)OC(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate?
The InChIKey is YMDJZQNMUKHRKF-VUSFMPOISA-N. The full InChI is InChI=1S/C18H36O3Si/c1-10-11-12-16(21-22(8,9)17(3,4)5)13-14-18(6,7)20-15(2)19/h13-14,16H,10-12H2,1-9H3/b14-13+/t16-/m0/s1.
What are the key properties of [(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate?
[(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate has a molecular weight of 328.57 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylnon-3-en-2-yl] acetate is sourced from PubChem (CID 139263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).