4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile

C13H23NO2 — CID 70843790

IUPAC4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile
SMILESCCOC(O)C(C)CC1CCC(C#N)CC1
InChIInChI=1S/C13H23NO2/c1-3-16-13(15)10(2)8-11-4-6-12(9-14)7-5-11/h10-13,15H,3-8H2,1-2H3
InChIKeySWOIAZNLNJGIJU-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.70
Rot. Bonds5

About 4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile

4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile (PubChem CID 70843790) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile
PubChem CID70843790
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile
SMILESCCOC(O)C(C)CC1CCC(C#N)CC1
InChIInChI=1S/C13H23NO2/c1-3-16-13(15)10(2)8-11-4-6-12(9-14)7-5-11/h10-13,15H,3-8H2,1-2H3
InChIKeySWOIAZNLNJGIJU-UHFFFAOYSA-N
XLogP2.70
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-ylcyclohexane-1-carbonitrile
CID 160915372
1-[(3R)-3-(2,2-dimethylpropoxy)-2-methylbutyl]-4-[(1R)-1-ethoxyethyl]cyclohexane
CID 134285356
4-(aminomethyl)cyclohexane-1-carbonitrile;ethane
CID 171503832
1-(2,2-diethoxyethyl)piperidine-4-carbonitrile
CID 75507355
(3R)-3-ethylcyclopentane-1-carbonitrile
CID 178017257
1-[4-(2-hydroxypropyl)cyclohexyl]propan-2-ol
CID 19387430
1,3-diethoxy-2-methylpropane-1,3-diol
CID 162410705
[(2R)-2,3-dimethylbutyl]cyclopropane
CID 58368146
bis(4-cyanocyclohexane-1-carboxylic acid);propane-1,1-diol
CID 70532411
4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile
CID 67829616
4-(2-ethylbut-1-enyl)cyclohexane-1-carbonitrile
CID 166943874
1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one
CID 163849050

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile (CID 70843790) is 4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile is CCOC(O)C(C)CC1CCC(C#N)CC1.
What is the InChIKey of 4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile?
The InChIKey is SWOIAZNLNJGIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-16-13(15)10(2)8-11-4-6-12(9-14)7-5-11/h10-13,15H,3-8H2,1-2H3.
What are the key properties of 4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile?
4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile has a molecular weight of 225.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-3-hydroxy-2-methylpropyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 70843790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).