methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate

C17H34O3Si — CID 135036326

IUPACmethyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate
SMILESCOC(=O)/C(C)=C/CC[C@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-14(10-9-11-15(2)16(18)19-6)12-13-20-21(7,8)17(3,4)5/h11,14H,9-10,12-13H2,1-8H3/b15-11+/t14-/m0/s1
InChIKeyUCVOLBHOUGJGLO-AYYGCFCKSA-N
MW314.54 g/mol
LogP4.93
Rot. Bonds8

About methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate

methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate (PubChem CID 135036326) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate
PubChem CID135036326
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Namemethyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate
SMILESCOC(=O)/C(C)=C/CC[C@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H34O3Si/c1-14(10-9-11-15(2)16(18)19-6)12-13-20-21(7,8)17(3,4)5/h11,14H,9-10,12-13H2,1-8H3/b15-11+/t14-/m0/s1
InChIKeyUCVOLBHOUGJGLO-AYYGCFCKSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Citronellyl tiglate
CID 6386037
3,7-Dimethyl-6-octenyl 2-methylisocrotonate
CID 5367752
[(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 162892777
2-Butenoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (2E)-
CID 90592
methyl (2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11245607
methyl (2E,6R,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-oxodeca-2,8-dienoate
CID 11280117
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
Methyl 4-[tri(propan-2-yl)silylmethyl]cyclobutene-1-carboxylate
CID 10967995
methyl (S,E)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-4-methylhex-2-enoate
CID 11045268
2-trimethylsilylethyl (2E,6E)-2-methyl-7-[(2S,3S)-3-[(2S)-2-methyl-4-trimethylstannylpent-4-enyl]oxiran-2-yl]hepta-2,6-dienoate
CID 11191739
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate?
The IUPAC name of methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate (CID 135036326) is methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate.
What is the SMILES notation for methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate?
The canonical SMILES for methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate is COC(=O)/C(C)=C/CC[C@H](C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate?
The InChIKey is UCVOLBHOUGJGLO-AYYGCFCKSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-14(10-9-11-15(2)16(18)19-6)12-13-20-21(7,8)17(3,4)5/h11,14H,9-10,12-13H2,1-8H3/b15-11+/t14-/m0/s1.
What are the key properties of methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate?
methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate has a molecular weight of 314.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloct-2-enoate is sourced from PubChem (CID 135036326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).