ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate

C23H44O3Si — CID 151307261

IUPACethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate
SMILESCCCCC1(C)CCC(C(C)=CC(=O)OCC)C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H44O3Si/c1-10-12-14-23(7)15-13-19(18(3)16-21(24)25-11-2)20(17-23)26-27(8,9)22(4,5)6/h16,19-20H,10-15,17H2,1-9H3
InChIKeyODRHGXIREVKCDU-UHFFFAOYSA-N
MW396.69 g/mol
LogP6.88
Rot. Bonds8

About ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate

ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate (PubChem CID 151307261) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate
PubChem CID151307261
Molecular FormulaC23H44O3Si
Molecular Weight396.69 g/mol
Exact Mass396.31
IUPAC Nameethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate
SMILESCCCCC1(C)CCC(C(C)=CC(=O)OCC)C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H44O3Si/c1-10-12-14-23(7)15-13-19(18(3)16-21(24)25-11-2)20(17-23)26-27(8,9)22(4,5)6/h16,19-20H,10-15,17H2,1-9H3
InChIKeyODRHGXIREVKCDU-UHFFFAOYSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 56.88
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate?
The IUPAC name of ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate (CID 151307261) is ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate.
What is the SMILES notation for ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate?
The canonical SMILES for ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate is CCCCC1(C)CCC(C(C)=CC(=O)OCC)C(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate?
The InChIKey is ODRHGXIREVKCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-10-12-14-23(7)15-13-19(18(3)16-21(24)25-11-2)20(17-23)26-27(8,9)22(4,5)6/h16,19-20H,10-15,17H2,1-9H3.
What are the key properties of ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate?
ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate has a molecular weight of 396.69 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexyl]but-2-enoate is sourced from PubChem (CID 151307261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).