3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile

C13H23NO — CID 79131191

IUPAC3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(C)(O)CC)C1
InChIInChI=1S/C13H23NO/c1-4-11-7-6-8-13(9-11,10-14)12(3,15)5-2/h11,15H,4-9H2,1-3H3
InChIKeyOJONJHXHUIVTLU-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.26
Rot. Bonds3

About 3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile

3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 79131191) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile
PubChem CID79131191
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(C)(O)CC)C1
InChIInChI=1S/C13H23NO/c1-4-11-7-6-8-13(9-11,10-14)12(3,15)5-2/h11,15H,4-9H2,1-3H3
InChIKeyOJONJHXHUIVTLU-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

3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile
CID 79132170
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile
CID 79130750
1-(2-hydroxybutan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 79129884
1-(1-cyclohexyl-1-hydroxyethyl)-3-ethylcyclopentane-1-carbonitrile
CID 114795076
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130907
1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79129155
3-ethyl-1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclopentane-1-carbonitrile
CID 79130913
1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79130290
2-[1-(aminomethyl)-3-ethylcyclopentyl]butan-2-ol
CID 79126495
3-ethyl-1-(1-hydroxy-4-propylcycloheptyl)cyclopentane-1-carbonitrile
CID 79126672
1-(1-cyclopropyl-1-hydroxyethyl)-4-propylcyclohexane-1-carbonitrile
CID 79130626
4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile
CID 114867132

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile (CID 79131191) is 3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile is CCC1CCCC(C#N)(C(C)(O)CC)C1.
What is the InChIKey of 3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is OJONJHXHUIVTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-11-7-6-8-13(9-11,10-14)12(3,15)5-2/h11,15H,4-9H2,1-3H3.
What are the key properties of 3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile?
3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile 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 3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79131191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).