(4-tert-butylcyclohexyl) 3-cyanobenzoate

C18H23NO2 — CID 18283869

IUPAC(4-tert-butylcyclohexyl) 3-cyanobenzoate
SMILESCC(C)(C)C1CCC(OC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C18H23NO2/c1-18(2,3)15-7-9-16(10-8-15)21-17(20)14-6-4-5-13(11-14)12-19/h4-6,11,15-16H,7-10H2,1-3H3
InChIKeySRANXXXSNBBRBR-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.32
Rot. Bonds2

About (4-tert-butylcyclohexyl) 3-cyanobenzoate

(4-tert-butylcyclohexyl) 3-cyanobenzoate (PubChem CID 18283869) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 3-cyanobenzoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 3-cyanobenzoate
PubChem CID18283869
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(4-tert-butylcyclohexyl) 3-cyanobenzoate
SMILESCC(C)(C)C1CCC(OC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C18H23NO2/c1-18(2,3)15-7-9-16(10-8-15)21-17(20)14-6-4-5-13(11-14)12-19/h4-6,11,15-16H,7-10H2,1-3H3
InChIKeySRANXXXSNBBRBR-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate
CID 82179752
(4-tert-butylcyclohexyl) 3-hydroxybenzoate
CID 82096880
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate
CID 3471491
[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate
CID 21014789
4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91724643
N-(1-amino-2-cyclopropylpropan-2-yl)-3-cyanobenzamide
CID 113283477
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
[(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate
CID 101265205
propyl 3-cyanobenzoate
CID 43389575
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
3-cyanobenzoic acid;silver
CID 88821173

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 3-cyanobenzoate?
The IUPAC name of (4-tert-butylcyclohexyl) 3-cyanobenzoate (CID 18283869) is (4-tert-butylcyclohexyl) 3-cyanobenzoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 3-cyanobenzoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 3-cyanobenzoate is CC(C)(C)C1CCC(OC(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 3-cyanobenzoate?
The InChIKey is SRANXXXSNBBRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-18(2,3)15-7-9-16(10-8-15)21-17(20)14-6-4-5-13(11-14)12-19/h4-6,11,15-16H,7-10H2,1-3H3.
What are the key properties of (4-tert-butylcyclohexyl) 3-cyanobenzoate?
(4-tert-butylcyclohexyl) 3-cyanobenzoate has a molecular weight of 285.39 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 3-cyanobenzoate is sourced from PubChem (CID 18283869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).