2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile

C12H21NO — CID 79131748

IUPAC2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile
SMILESCCC(C#N)C1(O)CC(C)CC(C)C1
InChIInChI=1S/C12H21NO/c1-4-11(8-13)12(14)6-9(2)5-10(3)7-12/h9-11,14H,4-7H2,1-3H3
InChIKeyZXTQBXHXLYPHDM-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.72
Rot. Bonds2

About 2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile

2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile (PubChem CID 79131748) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile.

Molecular Properties

Compound Name2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile
PubChem CID79131748
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile
SMILESCCC(C#N)C1(O)CC(C)CC(C)C1
InChIInChI=1S/C12H21NO/c1-4-11(8-13)12(14)6-9(2)5-10(3)7-12/h9-11,14H,4-7H2,1-3H3
InChIKeyZXTQBXHXLYPHDM-UHFFFAOYSA-N
XLogP2.72
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile?
The IUPAC name of 2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile (CID 79131748) is 2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile.
What is the SMILES notation for 2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile?
The canonical SMILES for 2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile is CCC(C#N)C1(O)CC(C)CC(C)C1.
What is the InChIKey of 2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile?
The InChIKey is ZXTQBXHXLYPHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-11(8-13)12(14)6-9(2)5-10(3)7-12/h9-11,14H,4-7H2,1-3H3.
What are the key properties of 2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile?
2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile has a molecular weight of 195.31 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3,5-dimethylcyclohexyl)butanenitrile is sourced from PubChem (CID 79131748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).