(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate

C19H25NO2 — CID 82179752

IUPAC(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate
SMILESCC(C)(C)C1CCC(OC(=O)c2cccc(CC#N)c2)CC1
InChIInChI=1S/C19H25NO2/c1-19(2,3)16-7-9-17(10-8-16)22-18(21)15-6-4-5-14(13-15)11-12-20/h4-6,13,16-17H,7-11H2,1-3H3
InChIKeyAQOPYNMHEWCNBJ-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.51
Rot. Bonds3

About (4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate

(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate (PubChem CID 82179752) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate
PubChem CID82179752
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate
SMILESCC(C)(C)C1CCC(OC(=O)c2cccc(CC#N)c2)CC1
InChIInChI=1S/C19H25NO2/c1-19(2,3)16-7-9-17(10-8-16)22-18(21)15-6-4-5-14(13-15)11-12-20/h4-6,13,16-17H,7-11H2,1-3H3
InChIKeyAQOPYNMHEWCNBJ-UHFFFAOYSA-N
XLogP4.51
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylcyclohexyl) 3-cyanobenzoate
CID 18283869
(4-tert-butylcyclohexyl) 3-hydroxybenzoate
CID 82096880
(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate
CID 3471491
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
(4-tert-butylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
CID 55328831
cyclopentyl 4-(cyanomethyl)benzoate
CID 82179698
[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate
CID 21014789
(4-tert-butylcyclohexyl)-(3-propylphenyl)methanone
CID 116543285
(4-methylcyclohexyl) 3-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179735
bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
CID 67914272
3-(cyanomethyl)-N-methylbenzamide
CID 69441046
tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95973091

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate?
The IUPAC name of (4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate (CID 82179752) is (4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate is CC(C)(C)C1CCC(OC(=O)c2cccc(CC#N)c2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate?
The InChIKey is AQOPYNMHEWCNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-19(2,3)16-7-9-17(10-8-16)22-18(21)15-6-4-5-14(13-15)11-12-20/h4-6,13,16-17H,7-11H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate?
(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate has a molecular weight of 299.41 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate is sourced from PubChem (CID 82179752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).