2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile

C13H23NO — CID 79133092

IUPAC2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)C1(O)CCC(C)C(C)C1
InChIInChI=1S/C13H23NO/c1-5-12(4,9-14)13(15)7-6-10(2)11(3)8-13/h10-11,15H,5-8H2,1-4H3
InChIKeyUGJFDJDWOXKTIP-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.11
Rot. Bonds2

About 2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile

2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile (PubChem CID 79133092) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile
PubChem CID79133092
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)C1(O)CCC(C)C(C)C1
InChIInChI=1S/C13H23NO/c1-5-12(4,9-14)13(15)7-6-10(2)11(3)8-13/h10-11,15H,5-8H2,1-4H3
InChIKeyUGJFDJDWOXKTIP-UHFFFAOYSA-N
XLogP3.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R,4aS,5R,8R,8aR)-2-hydroxy-2,5-dimethyl-8-propan-2-yl-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,5-dicarbonitrile
CID 137645055
(1S,2R,4aS,5S,8R,8aR)-2-hydroxy-2,5-dimethyl-8-propan-2-yl-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,5-dicarbonitrile
CID 137659194
2-(1-Hydroxycyclohexyl)-2-methylpropanenitrile
CID 12468656
(1R,2S,5R)-1-hydroxy-5-methyl-2-(propan-2-yl)cyclohexane-1-carbonitrile
CID 137943740
(1R,2S,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
CID 134934453
(1S,2R,4R)-4-tert-butyl-2-fluoro-1-hydroxycyclohexane-1-carbonitrile
CID 134995933
3-Cyano-4,4-dimethylcyclohexanol
CID 22933772
1,3,3,4-Tetramethylcyclohexan-1-ol
CID 14446238
(1R,2R,3S)-1-(cyclopropylmethyl)-2,3-dimethylyclohexanecarbonitrile
CID 11564713
(1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile
CID 11593705
(1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile
CID 11615239
(1R,2S,3R)-3-hydroxy-2,3-dimethyl-1-propylcyclohexane-1-carbonitrile
CID 12188387

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile?
The IUPAC name of 2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile (CID 79133092) is 2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile is CCC(C)(C#N)C1(O)CCC(C)C(C)C1.
What is the InChIKey of 2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile?
The InChIKey is UGJFDJDWOXKTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-12(4,9-14)13(15)7-6-10(2)11(3)8-13/h10-11,15H,5-8H2,1-4H3.
What are the key properties of 2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile?
2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile has a molecular weight of 209.33 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile is sourced from PubChem (CID 79133092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).