(2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile

C15H25NO — CID 134943146

IUPAC(2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile
SMILESCCCC[C@](C)(C#N)CC(=O)C1CCCCC1
InChIInChI=1S/C15H25NO/c1-3-4-10-15(2,12-16)11-14(17)13-8-6-5-7-9-13/h13H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyDENFNWKMIWVKBB-HNNXBMFYSA-N
MW235.37 g/mol
LogP4.25
Rot. Bonds6

About (2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile

(2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile (PubChem CID 134943146) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile.

Molecular Properties

Compound Name(2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile
PubChem CID134943146
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile
SMILESCCCC[C@](C)(C#N)CC(=O)C1CCCCC1
InChIInChI=1S/C15H25NO/c1-3-4-10-15(2,12-16)11-14(17)13-8-6-5-7-9-13/h13H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyDENFNWKMIWVKBB-HNNXBMFYSA-N
XLogP4.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile?
The IUPAC name of (2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile (CID 134943146) is (2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile.
What is the SMILES notation for (2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile?
The canonical SMILES for (2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile is CCCC[C@](C)(C#N)CC(=O)C1CCCCC1.
What is the InChIKey of (2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile?
The InChIKey is DENFNWKMIWVKBB-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H25NO/c1-3-4-10-15(2,12-16)11-14(17)13-8-6-5-7-9-13/h13H,3-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile?
(2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile has a molecular weight of 235.37 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyclohexyl-2-oxoethyl)-2-methylhexanenitrile is sourced from PubChem (CID 134943146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).