1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile

C22H39NO2 — CID 18596680

IUPAC1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(C2CCC(C#N)(COCCOC)CC2)CC1
InChIInChI=1S/C22H39NO2/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(17-23,14-12-21)18-25-16-15-24-2/h19-21H,3-16,18H2,1-2H3
InChIKeyASDIBDJBJBMKMW-UHFFFAOYSA-N
MW349.56 g/mol
LogP5.74
Rot. Bonds10

About 1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile

1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 18596680) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is 1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
PubChem CID18596680
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCCC1CCC(C2CCC(C#N)(COCCOC)CC2)CC1
InChIInChI=1S/C22H39NO2/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(17-23,14-12-21)18-25-16-15-24-2/h19-21H,3-16,18H2,1-2H3
InChIKeyASDIBDJBJBMKMW-UHFFFAOYSA-N
XLogP5.74
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Butyl-4-[(4-butylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596780
1-Butyl-4-[(4-butylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596782
1-Butyl-4-[(4-heptylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596785
1-Butyl-4-[(4-heptylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596787
1-Butyl-4-[(4-hexylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596788
1-Butyl-4-[(4-hexylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596790
1-Butyl-4-[(4-pentylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596794
1-Butyl-4-[(4-pentylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596796
1-Butyl-4-[(4-propylcyclohexyl)oxymethyl]cyclohexane-1-carbonitrile
CID 18596797
1-Butyl-4-[(4-propylcyclohexyl)methoxy]cyclohexane-1-carbonitrile
CID 18596799
1-(Ethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596806
4-[(4-Butylcyclohexyl)oxymethyl]-1-heptylcyclohexane-1-carbonitrile
CID 18596830

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile (CID 18596680) is 1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile is CCCCCC1CCC(C2CCC(C#N)(COCCOC)CC2)CC1.
What is the InChIKey of 1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is ASDIBDJBJBMKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO2/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(17-23,14-12-21)18-25-16-15-24-2/h19-21H,3-16,18H2,1-2H3.
What are the key properties of 1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile?
1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 349.56 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethoxymethyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18596680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).