tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate

C18H36O3Si — CID 163396176

IUPACtert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H36O3Si/c1-16(2,3)20-15(19)18(7)12-10-14(11-13-18)21-22(8,9)17(4,5)6/h14H,10-13H2,1-9H3
InChIKeyUYUGZSZPVPRYGD-UHFFFAOYSA-N
MW328.57 g/mol
LogP5.30
Rot. Bonds3

About tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate

tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate (PubChem CID 163396176) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate
PubChem CID163396176
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H36O3Si/c1-16(2,3)20-15(19)18(7)12-10-14(11-13-18)21-22(8,9)17(4,5)6/h14H,10-13H2,1-9H3
InChIKeyUYUGZSZPVPRYGD-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate (CID 163396176) is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1(C)CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate?
The InChIKey is UYUGZSZPVPRYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-16(2,3)20-15(19)18(7)12-10-14(11-13-18)21-22(8,9)17(4,5)6/h14H,10-13H2,1-9H3.
What are the key properties of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate?
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate has a molecular weight of 328.57 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 163396176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).