(E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid

C18H36O3Si — CID 11045712

IUPAC(E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid
SMILESC/C(=C\[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C)C[C@H](C)C(=O)O
InChIInChI=1S/C18H36O3Si/c1-13(11-15(3)17(19)20)10-14(2)12-16(4)21-22(8,9)18(5,6)7/h10,14-16H,11-12H2,1-9H3,(H,19,20)/b13-10+/t14-,15-,16-/m0/s1
InChIKeyFYYJQJQKGYGJGC-CWFABOFTSA-N
MW328.57 g/mol
LogP5.48
Rot. Bonds8

About (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid

(E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid (PubChem CID 11045712) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid.

Molecular Properties

Compound Name(E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid
PubChem CID11045712
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name(E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid
SMILESC/C(=C\[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C)C[C@H](C)C(=O)O
InChIInChI=1S/C18H36O3Si/c1-13(11-15(3)17(19)20)10-14(2)12-16(4)21-22(8,9)18(5,6)7/h10,14-16H,11-12H2,1-9H3,(H,19,20)/b13-10+/t14-,15-,16-/m0/s1
InChIKeyFYYJQJQKGYGJGC-CWFABOFTSA-N
XLogP5.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
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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Related Compounds

ethyl (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 131668139
ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 125295114
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylhex-3-enoate
CID 139263494
5-[[[5-(3,7-Dimethyloct-6-enoxy)-5-oxopentyl]-dimethylsilyl]oxy-dimethylsilyl]pentanoic acid
CID 21185316
(E,7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-enoic acid
CID 58902910
(7S)-5-methyl-7-tri(propan-2-yl)silyloxyoct-4-enoic acid
CID 91142109
(E)-ethyl 7-((tert-butyldimethylsilyl)oxy)-4-methylnon-4-enoate
CID 131744080
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 140749974
5-[4-[[Tert-butyl(dimethyl)silyl]oxymethyl]cyclohexylidene]pentanoic acid
CID 168199153
(7S,8S)-2-ethyl-3,7-dimethyl-8-triethylsilyloxydeca-2,5-dienoic acid
CID 173033160
(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoic acid
CID 173603609
7-[Tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-enoic acid
CID 173603610

Frequently Asked Questions

What is the IUPAC name of (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid?
The IUPAC name of (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid (CID 11045712) is (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid.
What is the SMILES notation for (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid?
The canonical SMILES for (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid is C/C(=C\[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C)C[C@H](C)C(=O)O.
What is the InChIKey of (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid?
The InChIKey is FYYJQJQKGYGJGC-CWFABOFTSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-13(11-15(3)17(19)20)10-14(2)12-16(4)21-22(8,9)18(5,6)7/h10,14-16H,11-12H2,1-9H3,(H,19,20)/b13-10+/t14-,15-,16-/m0/s1.
What are the key properties of (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid?
(E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid has a molecular weight of 328.57 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid is sourced from PubChem (CID 11045712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).