2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile

C13H23NO — CID 79129996

IUPAC2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile
SMILESCCC1CCC(O)(C(C)(C#N)CC)CC1
InChIInChI=1S/C13H23NO/c1-4-11-6-8-13(15,9-7-11)12(3,5-2)10-14/h11,15H,4-9H2,1-3H3
InChIKeyDUUJYVUXKKGBPV-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.26
Rot. Bonds3

About 2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile

2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile (PubChem CID 79129996) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile
PubChem CID79129996
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile
SMILESCCC1CCC(O)(C(C)(C#N)CC)CC1
InChIInChI=1S/C13H23NO/c1-4-11-6-8-13(15,9-7-11)12(3,5-2)10-14/h11,15H,4-9H2,1-3H3
InChIKeyDUUJYVUXKKGBPV-UHFFFAOYSA-N
XLogP3.26
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-hydroxy-4,4-dimethylcyclohexyl)-2-methylbutanenitrile
CID 79132285
2-(1-hydroxy-3,4-dimethylcyclohexyl)-2-methylbutanenitrile
CID 79133092
2-(1-hydroxy-3,3-dimethylcyclopentyl)-2-methylbutanenitrile
CID 80700069
1-(1-amino-2-methylpropan-2-yl)-4-ethylcyclohexan-1-ol
CID 79126755
4-ethyl-1-(1-hydroxycyclohexyl)cyclohexane-1-carbonitrile
CID 79118407
2-(3-ethyl-1-hydroxycyclopentyl)acetonitrile
CID 79119305
1-ethyl-4-[2-(4-ethylcyclohexyl)ethyl]cyclohexan-1-ol
CID 139648654
1-(4-ethyl-1-hydroxycycloheptyl)cyclobutane-1-carbonitrile
CID 79128942
4-ethyl-1-(ethylaminomethyl)cyclohexan-1-ol
CID 62773711
4-ethyl-1-(methylamino)cyclohexane-1-carbonitrile
CID 43115038
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfonamide
CID 65121313
4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile
CID 114867132

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile?
The IUPAC name of 2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile (CID 79129996) is 2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile is CCC1CCC(O)(C(C)(C#N)CC)CC1.
What is the InChIKey of 2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile?
The InChIKey is DUUJYVUXKKGBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-11-6-8-13(15,9-7-11)12(3,5-2)10-14/h11,15H,4-9H2,1-3H3.
What are the key properties of 2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile?
2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile has a molecular weight of 209.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile is sourced from PubChem (CID 79129996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).