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

C20H40O3Si — CID 125295114

IUPACethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
SMILESCCOC(=O)[C@H](C)C/C(C)=C/[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O3Si/c1-11-22-19(21)17(4)13-15(2)12-16(3)14-18(5)23-24(9,10)20(6,7)8/h12,16-18H,11,13-14H2,1-10H3/b15-12+/t16-,17+,18-/m0/s1
InChIKeyNFBRSOAOWIRVBV-ZTVAONNTSA-N
MW356.62 g/mol
LogP5.96
Rot. Bonds9

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

ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate (PubChem CID 125295114) has the molecular formula C20H40O3Si and a molecular weight of 356.62 g/mol. Its IUPAC name is ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate.

Molecular Properties

Compound Nameethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
PubChem CID125295114
Molecular FormulaC20H40O3Si
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Nameethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
SMILESCCOC(=O)[C@H](C)C/C(C)=C/[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O3Si/c1-11-22-19(21)17(4)13-15(2)12-16(3)14-18(5)23-24(9,10)20(6,7)8/h12,16-18H,11,13-14H2,1-10H3/b15-12+/t16-,17+,18-/m0/s1
InChIKeyNFBRSOAOWIRVBV-ZTVAONNTSA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 55.96
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'}

Analyze ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate with MolForge

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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 (Z,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyldec-5-enoate
CID 154722300
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate
CID 11056141
(E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoic acid
CID 11045712
ethyl (E)-3,7-dimethyl-8-trimethylsilyloct-6-enoate
CID 11231042
methyl (E,2R,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720960
methyl (E,2S,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720961
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-propylhex-3-enoate
CID 15921986
tert-butyl (Z,2R,3R,4S)-6-iodo-2,4-dimethyl-3-tri(propan-2-yl)silyloxyhept-5-enoate
CID 42600669
Ethyl 3,7-dimethyl-8-trimethylsilyloct-6-enoate
CID 72761153
ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]-3-methylidenecyclobutane-1-carboxylate
CID 134982348
(2R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 135015935

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate?
The IUPAC name of ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate (CID 125295114) is ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate.
What is the SMILES notation for ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate?
The canonical SMILES for ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate is CCOC(=O)[C@H](C)C/C(C)=C/[C@H](C)C[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate?
The InChIKey is NFBRSOAOWIRVBV-ZTVAONNTSA-N. The full InChI is InChI=1S/C20H40O3Si/c1-11-22-19(21)17(4)13-15(2)12-16(3)14-18(5)23-24(9,10)20(6,7)8/h12,16-18H,11,13-14H2,1-10H3/b15-12+/t16-,17+,18-/m0/s1.
What are the key properties of ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate?
ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate has a molecular weight of 356.62 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate is sourced from PubChem (CID 125295114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).