6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile

C18H27NO — CID 106710429

IUPAC6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H27NO/c1-17(2,3)15-9-8-10-16(13-15)20-12-7-6-11-18(4,5)14-19/h8-10,13H,6-7,11-12H2,1-5H3
InChIKeyPUTMAFFURBJDGR-UHFFFAOYSA-N
MW273.42 g/mol
LogP5.08
Rot. Bonds6

About 6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile

6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile (PubChem CID 106710429) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
PubChem CID106710429
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H27NO/c1-17(2,3)15-9-8-10-16(13-15)20-12-7-6-11-18(4,5)14-19/h8-10,13H,6-7,11-12H2,1-5H3
InChIKeyPUTMAFFURBJDGR-UHFFFAOYSA-N
XLogP5.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601
6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708751
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106708838
2,2-dimethyl-6-naphthalen-2-yloxyhexanenitrile
CID 106710365
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804633
2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
CID 106710375
2-amino-6-(3-tert-butylphenoxy)-2-methylhexan-1-ol
CID 64807091
1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929

Frequently Asked Questions

What is the IUPAC name of 6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile (CID 106710429) is 6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of 6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile?
The InChIKey is PUTMAFFURBJDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-17(2,3)15-9-8-10-16(13-15)20-12-7-6-11-18(4,5)14-19/h8-10,13H,6-7,11-12H2,1-5H3.
What are the key properties of 6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile?
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile has a molecular weight of 273.42 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).