4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile

C19H27NO2 — CID 58837588

IUPAC4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile
SMILESCC(C)(C)c1cccc(OCCOC2CCC(C#N)CC2)c1
InChIInChI=1S/C19H27NO2/c1-19(2,3)16-5-4-6-18(13-16)22-12-11-21-17-9-7-15(14-20)8-10-17/h4-6,13,15,17H,7-12H2,1-3H3
InChIKeyQUEZXUPMCMXRJL-UHFFFAOYSA-N
MW301.43 g/mol
LogP4.46
Rot. Bonds5

About 4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile

4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile (PubChem CID 58837588) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile
PubChem CID58837588
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile
SMILESCC(C)(C)c1cccc(OCCOC2CCC(C#N)CC2)c1
InChIInChI=1S/C19H27NO2/c1-19(2,3)16-5-4-6-18(13-16)22-12-11-21-17-9-7-15(14-20)8-10-17/h4-6,13,15,17H,7-12H2,1-3H3
InChIKeyQUEZXUPMCMXRJL-UHFFFAOYSA-N
XLogP4.46
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile (CID 58837588) is 4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile is CC(C)(C)c1cccc(OCCOC2CCC(C#N)CC2)c1.
What is the InChIKey of 4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile?
The InChIKey is QUEZXUPMCMXRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-19(2,3)16-5-4-6-18(13-16)22-12-11-21-17-9-7-15(14-20)8-10-17/h4-6,13,15,17H,7-12H2,1-3H3.
What are the key properties of 4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile?
4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile has a molecular weight of 301.43 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-tert-butylphenoxy)ethoxy]cyclohexane-1-carbonitrile is sourced from PubChem (CID 58837588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).