ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate

C18H34O3Si — CID 135005485

IUPACethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C18H34O3Si/c1-7-20-17(19)14-13-16(15-11-9-8-10-12-15)21-22(5,6)18(2,3)4/h13-16H,7-12H2,1-6H3/b14-13+/t16-/m0/s1
InChIKeyVPPOQMNLTXFUTQ-VUSFMPOISA-N
MW326.55 g/mol
LogP5.08
Rot. Bonds6

About ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate

ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate (PubChem CID 135005485) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate
PubChem CID135005485
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Nameethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C18H34O3Si/c1-7-20-17(19)14-13-16(15-11-9-8-10-12-15)21-22(5,6)18(2,3)4/h13-16H,7-12H2,1-6H3/b14-13+/t16-/m0/s1
InChIKeyVPPOQMNLTXFUTQ-VUSFMPOISA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.08
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

(E)-tert-Butyl 11-(tert-butyldimethylsilyloxy)-2-undecenoate
CID 24859311
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (2E,4E)-5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 88465472
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
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
(2R)-2-[(E,1R,2S,4R)-2,4,6-trimethyl-1-trimethylsilyloxyoct-6-enyl]-2H-furan-5-one
CID 11954682
ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 14851417
ethyl (E)-3-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]prop-2-enoate
CID 15298242
ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
CID 24886407
methyl (E)-3-[(2R,3R)-3-[(3R,5Z,7E,9E)-3-methyl-11-trimethylsilylundeca-5,7,9-trienyl]oxiran-2-yl]prop-2-enoate
CID 44471285
methyl (Z,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-ethenylundec-2-en-10-ynoate
CID 53348233

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate (CID 135005485) is ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate is CCOC(=O)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate?
The InChIKey is VPPOQMNLTXFUTQ-VUSFMPOISA-N. The full InChI is InChI=1S/C18H34O3Si/c1-7-20-17(19)14-13-16(15-11-9-8-10-12-15)21-22(5,6)18(2,3)4/h13-16H,7-12H2,1-6H3/b14-13+/t16-/m0/s1.
What are the key properties of ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate?
ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate has a molecular weight of 326.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate is sourced from PubChem (CID 135005485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).