methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate

C18H34O3Si — CID 6442718

IUPACmethyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-14(17(19)20-5)12-13-15-10-8-9-11-16(15)21-22(6,7)18(2,3)4/h12,15-16H,8-11,13H2,1-7H3/b14-12+/t15-,16+/m1/s1
InChIKeyDQDSZMXJOVBLGH-VSFMZDRDSA-N
MW326.55 g/mol
LogP5.08
Rot. Bonds5

About methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate

methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate (PubChem CID 6442718) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate
PubChem CID6442718
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Namemethyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-14(17(19)20-5)12-13-15-10-8-9-11-16(15)21-22(6,7)18(2,3)4/h12,15-16H,8-11,13H2,1-7H3/b14-12+/t15-,16+/m1/s1
InChIKeyDQDSZMXJOVBLGH-VSFMZDRDSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

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
methyl (E)-11-[tert-butyl(dimethyl)silyl]oxy-2-methylundec-2-enoate
CID 11772258
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
methyl (E)-3-propyl-4-triethylsilyloxydec-2-enoate
CID 71486540
methyl (Z)-11-[tert-butyl(dimethyl)silyl]oxy-2-methylundec-2-enoate
CID 101049472
methyl (Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylnon-2-enoate
CID 134846818
methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-cyclohexyl-3-methylpent-2-enoate
CID 134943935
ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate
CID 135005485
(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one
CID 135016412
methyl (Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(1R)-2,3-dimethylidenecyclopentyl]hex-2-enoate
CID 135018272

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate (CID 6442718) is methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate is COC(=O)/C(C)=C/C[C@H]1CCCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate?
The InChIKey is DQDSZMXJOVBLGH-VSFMZDRDSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-14(17(19)20-5)12-13-15-10-8-9-11-16(15)21-22(6,7)18(2,3)4/h12,15-16H,8-11,13H2,1-7H3/b14-12+/t15-,16+/m1/s1.
What are the key properties of methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate?
methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate has a molecular weight of 326.55 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylbut-2-enoate is sourced from PubChem (CID 6442718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).