1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile

C13H23NO2 — CID 103415019

IUPAC1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile
SMILESCOCCOCCCC1(C#N)CCCCC1
InChIInChI=1S/C13H23NO2/c1-15-10-11-16-9-5-8-13(12-14)6-3-2-4-7-13/h2-11H2,1H3
InChIKeyYADNATSOHJNRJB-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.90
Rot. Bonds7

About 1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile

1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile (PubChem CID 103415019) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile
PubChem CID103415019
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile
SMILESCOCCOCCCC1(C#N)CCCCC1
InChIInChI=1S/C13H23NO2/c1-15-10-11-16-9-5-8-13(12-14)6-3-2-4-7-13/h2-11H2,1H3
InChIKeyYADNATSOHJNRJB-UHFFFAOYSA-N
XLogP2.90
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.90
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-(4-methoxybutyl)cyclooctane-1-carbonitrile
CID 104650536
1-(3-methoxypropyl)cyclobutane-1-carbonitrile
CID 65376205
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile
CID 104568465
1-(3-methoxypropyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 65392157
1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carbonitrile
CID 65379316
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylcyclohexane-1-carbonitrile
CID 104568485
1-(2-ethoxyethyl)cycloheptane-1-carbonitrile
CID 65390901
1-(2-methoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 65390369
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile
CID 65378042
1-(3-methylsulfonylpropyl)cycloheptane-1-carbonitrile
CID 65391693
1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile
CID 80602622

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile (CID 103415019) is 1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile is COCCOCCCC1(C#N)CCCCC1.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile?
The InChIKey is YADNATSOHJNRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-15-10-11-16-9-5-8-13(12-14)6-3-2-4-7-13/h2-11H2,1H3.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile?
1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile has a molecular weight of 225.33 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 103415019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).