1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile

C17H31NO3 — CID 104568465

IUPAC1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile
SMILESCCCCOCCOCCOCCC1(C#N)CCCCC1
InChIInChI=1S/C17H31NO3/c1-2-3-10-19-12-14-21-15-13-20-11-9-17(16-18)7-5-4-6-8-17/h2-15H2,1H3
InChIKeyOZIKVVJRGKBZBV-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.70
Rot. Bonds12

About 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile

1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile (PubChem CID 104568465) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile
PubChem CID104568465
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile
SMILESCCCCOCCOCCOCCC1(C#N)CCCCC1
InChIInChI=1S/C17H31NO3/c1-2-3-10-19-12-14-21-15-13-20-11-9-17(16-18)7-5-4-6-8-17/h2-15H2,1H3
InChIKeyOZIKVVJRGKBZBV-UHFFFAOYSA-N
XLogP3.70
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethyl)cycloheptane-1-carbonitrile
CID 65390901
1-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carbonitrile
CID 103415019
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclooctane-1-carbonitrile
CID 80602622
1-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carbonitrile
CID 65379314
1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carbonitrile
CID 65379316
1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 65389777
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
1-(4-methoxybutyl)cyclooctane-1-carbonitrile
CID 104650536
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylcyclohexane-1-carbonitrile
CID 104568485
2-(2-butoxyethoxy)acetonitrile
CID 29001467
1-(bromomethyl)-1-(2-butoxyethyl)cyclopentane
CID 66048902

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile (CID 104568465) is 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile is CCCCOCCOCCOCCC1(C#N)CCCCC1.
What is the InChIKey of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile?
The InChIKey is OZIKVVJRGKBZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-2-3-10-19-12-14-21-15-13-20-11-9-17(16-18)7-5-4-6-8-17/h2-15H2,1H3.
What are the key properties of 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile?
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile has a molecular weight of 297.44 g/mol, XLogP of 3.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 104568465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).