ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate

C20H38O3Si — CID 10066747

IUPACethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate
SMILESCCOC(=O)CCC1(/C=C/O[Si](C)(C)C)CCC(C(C)(C)C)CC1
InChIInChI=1S/C20H38O3Si/c1-8-22-18(21)11-14-20(15-16-23-24(5,6)7)12-9-17(10-13-20)19(2,3)4/h15-17H,8-14H2,1-7H3/b16-15+
InChIKeyLGRHYADTBACDLM-FOCLMDBBSA-N
MW354.61 g/mol
LogP5.92
Rot. Bonds7

About ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate

ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate (PubChem CID 10066747) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate
PubChem CID10066747
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Nameethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate
SMILESCCOC(=O)CCC1(/C=C/O[Si](C)(C)C)CCC(C(C)(C)C)CC1
InChIInChI=1S/C20H38O3Si/c1-8-22-18(21)11-14-20(15-16-23-24(5,6)7)12-9-17(10-13-20)19(2,3)4/h15-17H,8-14H2,1-7H3/b16-15+
InChIKeyLGRHYADTBACDLM-FOCLMDBBSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1S,2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-cyanocyclohexyl]acetate
CID 21575538
Ethyl 3-cyclohexyl-3-methylpent-4-enoate
CID 20066258
Ethyl 4-tert-butyl-1-prop-2-enylcyclohexane-1-carboxylate
CID 22101582
Ethyl 4-dec-9-enyl-4-methylcyclohexane-1-carboxylate
CID 59498906
3,3-Dimethylbut-1-enyl 4-tert-butylcyclohexane-1-carboxylate
CID 89988977
Heptyl 2-prop-2-enyl-3-propyl-2-propylsilyldecanoate
CID 174788817
Octyl 2-prop-2-enyl-3-propyl-2-propylsilylundecanoate
CID 174788882
ethyl 4-butyl-4-[(E)-2-trimethylsilyloxyethenyl]octanoate
CID 10427517
ethyl 1-[(E)-5-trimethylsilylpent-3-enyl]cyclohexane-1-carboxylate
CID 11558443
ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate
CID 46894947
methyl 2,2-dimethyl-3-[(E)-2-trimethylsilyloxyethenyl]octanoate
CID 100916415
methyl 2-methyl-3-[(E)-2-trimethylsilyloxyethenyl]octanoate
CID 100916416

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate?
The IUPAC name of ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate (CID 10066747) is ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate.
What is the SMILES notation for ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate?
The canonical SMILES for ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate is CCOC(=O)CCC1(/C=C/O[Si](C)(C)C)CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate?
The InChIKey is LGRHYADTBACDLM-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-8-22-18(21)11-14-20(15-16-23-24(5,6)7)12-9-17(10-13-20)19(2,3)4/h15-17H,8-14H2,1-7H3/b16-15+.
What are the key properties of ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate?
ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate has a molecular weight of 354.61 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-tert-butyl-1-[(E)-2-trimethylsilyloxyethenyl]cyclohexyl]propanoate is sourced from PubChem (CID 10066747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).