tert-butyl 4-(1-cyanocyclohexyl)benzoate

C18H23NO2 — CID 71499786

IUPACtert-butyl 4-(1-cyanocyclohexyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2(C#N)CCCCC2)cc1
InChIInChI=1S/C18H23NO2/c1-17(2,3)21-16(20)14-7-9-15(10-8-14)18(13-19)11-5-4-6-12-18/h7-10H,4-6,11-12H2,1-3H3
InChIKeyQLZPTRHJQDGTGH-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl 4-(1-cyanocyclohexyl)benzoate

tert-butyl 4-(1-cyanocyclohexyl)benzoate (PubChem CID 71499786) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl 4-(1-cyanocyclohexyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(1-cyanocyclohexyl)benzoate
PubChem CID71499786
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nametert-butyl 4-(1-cyanocyclohexyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2(C#N)CCCCC2)cc1
InChIInChI=1S/C18H23NO2/c1-17(2,3)21-16(20)14-7-9-15(10-8-14)18(13-19)11-5-4-6-12-18/h7-10H,4-6,11-12H2,1-3H3
InChIKeyQLZPTRHJQDGTGH-UHFFFAOYSA-N
XLogP4.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-cyanocyclohexyl)benzoate?
The IUPAC name of tert-butyl 4-(1-cyanocyclohexyl)benzoate (CID 71499786) is tert-butyl 4-(1-cyanocyclohexyl)benzoate.
What is the SMILES notation for tert-butyl 4-(1-cyanocyclohexyl)benzoate?
The canonical SMILES for tert-butyl 4-(1-cyanocyclohexyl)benzoate is CC(C)(C)OC(=O)c1ccc(C2(C#N)CCCCC2)cc1.
What is the InChIKey of tert-butyl 4-(1-cyanocyclohexyl)benzoate?
The InChIKey is QLZPTRHJQDGTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-17(2,3)21-16(20)14-7-9-15(10-8-14)18(13-19)11-5-4-6-12-18/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-(1-cyanocyclohexyl)benzoate?
tert-butyl 4-(1-cyanocyclohexyl)benzoate has a molecular weight of 285.39 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-cyanocyclohexyl)benzoate is sourced from PubChem (CID 71499786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).