2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile

C16H23NO2 — CID 106710375

IUPAC2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
SMILESCC(C)(C#N)CCCCOCCOc1ccccc1
InChIInChI=1S/C16H23NO2/c1-16(2,14-17)10-6-7-11-18-12-13-19-15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-13H2,1-2H3
InChIKeyFQVDCKJVPXUQDK-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.80
Rot. Bonds9

About 2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile

2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile (PubChem CID 106710375) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
PubChem CID106710375
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
SMILESCC(C)(C#N)CCCCOCCOc1ccccc1
InChIInChI=1S/C16H23NO2/c1-16(2,14-17)10-6-7-11-18-12-13-19-15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-13H2,1-2H3
InChIKeyFQVDCKJVPXUQDK-UHFFFAOYSA-N
XLogP3.80
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.80
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-4-phenoxybutanenitrile
CID 65251813
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
2,2-dimethyl-6-naphthalen-2-yloxyhexanenitrile
CID 106710365
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
2-pentoxyethoxybenzene
CID 54431229
6-[2-(2-aminophenyl)ethoxy]-2,2-dimethylhexanenitrile
CID 106708323
6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708751
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
2-dodecoxyethoxybenzene
CID 67831231
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile (CID 106710375) is 2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile is CC(C)(C#N)CCCCOCCOc1ccccc1.
What is the InChIKey of 2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile?
The InChIKey is FQVDCKJVPXUQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,14-17)10-6-7-11-18-12-13-19-15-8-4-3-5-9-15/h3-5,8-9H,6-7,10-13H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile?
2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile has a molecular weight of 261.36 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile is sourced from PubChem (CID 106710375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).