3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile

C14H25NO2 — CID 79132170

IUPAC3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)(CC)COC)C1
InChIInChI=1S/C14H25NO2/c1-4-12-7-6-8-13(9-12,10-15)14(16,5-2)11-17-3/h12,16H,4-9,11H2,1-3H3
InChIKeyWTWKRUDCNJWLGF-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.88
Rot. Bonds5

About 3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile

3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 79132170) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile
PubChem CID79132170
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)(CC)COC)C1
InChIInChI=1S/C14H25NO2/c1-4-12-7-6-8-13(9-12,10-15)14(16,5-2)11-17-3/h12,16H,4-9,11H2,1-3H3
InChIKeyWTWKRUDCNJWLGF-UHFFFAOYSA-N
XLogP2.88
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile
CID 79131191
1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile
CID 79131621
1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79132622
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile
CID 79130750
4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile
CID 79132519
4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile
CID 103466436
1-(1-cyclohexyl-1-hydroxyethyl)-3-ethylcyclopentane-1-carbonitrile
CID 114795076
1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile
CID 79128414
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130907
4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile
CID 114867132
3-ethyl-1-(1-hydroxy-4-propylcycloheptyl)cyclopentane-1-carbonitrile
CID 79126672
1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79129155

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile (CID 79132170) is 3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile is CCC1CCCC(C#N)(C(O)(CC)COC)C1.
What is the InChIKey of 3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is WTWKRUDCNJWLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-4-12-7-6-8-13(9-12,10-15)14(16,5-2)11-17-3/h12,16H,4-9,11H2,1-3H3.
What are the key properties of 3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile?
3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 239.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79132170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).