2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile

C12H21NO — CID 80700069

IUPAC2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)C1(O)CCC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-5-11(4,9-13)12(14)7-6-10(2,3)8-12/h14H,5-8H2,1-4H3
InChIKeyZJHXPFXBAPOAAM-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.87
Rot. Bonds2

About 2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile

2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile (PubChem CID 80700069) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile
PubChem CID80700069
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)C1(O)CCC(C)(C)C1
InChIInChI=1S/C12H21NO/c1-5-11(4,9-13)12(14)7-6-10(2,3)8-12/h14H,5-8H2,1-4H3
InChIKeyZJHXPFXBAPOAAM-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile?
The IUPAC name of 2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile (CID 80700069) is 2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile is CCC(C)(C#N)C1(O)CCC(C)(C)C1.
What is the InChIKey of 2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile?
The InChIKey is ZJHXPFXBAPOAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-11(4,9-13)12(14)7-6-10(2,3)8-12/h14H,5-8H2,1-4H3.
What are the key properties of 2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile?
2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile has a molecular weight of 195.31 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile is sourced from PubChem (CID 80700069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).