ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate

C19H36O3Si — CID 140874829

IUPACethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate
SMILESC=C(C)CC1(C(=O)OCC)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C19H36O3Si/c1-9-21-17(20)19(14-15(2)3)12-10-16(11-13-19)22-23(7,8)18(4,5)6/h16H,2,9-14H2,1,3-8H3
InChIKeyIIENGKPGHWVADK-UHFFFAOYSA-N
MW340.58 g/mol
LogP5.47
Rot. Bonds6

About ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate (PubChem CID 140874829) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate
PubChem CID140874829
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate
SMILESC=C(C)CC1(C(=O)OCC)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C19H36O3Si/c1-9-21-17(20)19(14-15(2)3)12-10-16(11-13-19)22-23(7,8)18(4,5)6/h16H,2,9-14H2,1,3-8H3
InChIKeyIIENGKPGHWVADK-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.47
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'}

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Related Compounds

(4R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-(3-methylbut-3-enyl)oxan-2-one
CID 25186476
[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]-3,3-dimethyl-4-oxohept-6-en-2-yl] acetate
CID 56590301
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnon-8-enoate
CID 178342085
Ethyl 4-[(tert-butyldimethylsilyl)oxy]-1-methylcyclohexanecarboxylate
CID 58230906
Ethyl 1-allyl-4-(tert-butyldimethylsilyloxy)cyclohexanecarboxylate
CID 58292019
Ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexane-1-carboxylate
CID 58597177
Methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(5-methoxy-5-oxopentyl)cyclohexane-1-carboxylate
CID 70261965
methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 70262120
Methyl trans-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-(2-propen-1-yl)cyclohexanecarboxylate
CID 70262609
Methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-ethylcyclohexane-1-carboxylate
CID 89694054
tert-Butyl 4-[(tert-Butyldimethylsilyl)oxy]-1-methylcyclohexane-1-carboxylate
CID 163396176

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate (CID 140874829) is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate is C=C(C)CC1(C(=O)OCC)CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate?
The InChIKey is IIENGKPGHWVADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-9-21-17(20)19(14-15(2)3)12-10-16(11-13-19)22-23(7,8)18(4,5)6/h16H,2,9-14H2,1,3-8H3.
What are the key properties of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate?
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate has a molecular weight of 340.58 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-(2-methylprop-2-enyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 140874829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).