6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile

C17H25NO2 — CID 106710432

IUPAC6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCOCCc1ccc(OCCCCC(C)(C)C#N)cc1
InChIInChI=1S/C17H25NO2/c1-17(2,14-18)11-4-5-12-20-16-8-6-15(7-9-16)10-13-19-3/h6-9H,4-5,10-13H2,1-3H3
InChIKeyQETWWJYDKMHARK-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.97
Rot. Bonds9

About 6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile

6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106710432) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile
PubChem CID106710432
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCOCCc1ccc(OCCCCC(C)(C)C#N)cc1
InChIInChI=1S/C17H25NO2/c1-17(2,14-18)11-4-5-12-20-16-8-6-15(7-9-16)10-13-19-3/h6-9H,4-5,10-13H2,1-3H3
InChIKeyQETWWJYDKMHARK-UHFFFAOYSA-N
XLogP3.97
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.97
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

2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
2-amino-2-methyl-6-(4-propylphenoxy)hexanenitrile
CID 55085639
4-[4-(2-aminoethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65251071
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
2-[4-(2-methoxyethyl)phenoxy]acetonitrile
CID 43237929
5-[4-(2-hydroxypropyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115495729
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304
2,2-dimethyl-6-naphthalen-2-yloxyhexanenitrile
CID 106710365

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile (CID 106710432) is 6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile is COCCc1ccc(OCCCCC(C)(C)C#N)cc1.
What is the InChIKey of 6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is QETWWJYDKMHARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2,14-18)11-4-5-12-20-16-8-6-15(7-9-16)10-13-19-3/h6-9H,4-5,10-13H2,1-3H3.
What are the key properties of 6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile?
6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 275.39 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).