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

C17H23NO2 — CID 106710594

IUPAC2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
SMILESCCC(=O)c1ccccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H23NO2/c1-4-15(19)14-9-5-6-10-16(14)20-12-8-7-11-17(2,3)13-18/h5-6,9-10H,4,7-8,11-12H2,1-3H3
InChIKeyUXQZGJBSYGVOCY-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.38
Rot. Bonds8

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

2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile (PubChem CID 106710594) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
PubChem CID106710594
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
SMILESCCC(=O)c1ccccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H23NO2/c1-4-15(19)14-9-5-6-10-16(14)20-12-8-7-11-17(2,3)13-18/h5-6,9-10H,4,7-8,11-12H2,1-3H3
InChIKeyUXQZGJBSYGVOCY-UHFFFAOYSA-N
XLogP4.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.38
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

5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile
CID 77063014
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712954
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
1-(2-pent-4-ynoxyphenyl)propan-1-one
CID 115870719
6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile
CID 106713098
3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063028
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
4-(2-ethylphenoxy)-2,2-dimethylbutanenitrile
CID 65251986
3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
CID 82829300
3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid
CID 106708493

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile (CID 106710594) is 2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile is CCC(=O)c1ccccc1OCCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile?
The InChIKey is UXQZGJBSYGVOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-15(19)14-9-5-6-10-16(14)20-12-8-7-11-17(2,3)13-18/h5-6,9-10H,4,7-8,11-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile?
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile has a molecular weight of 273.38 g/mol, XLogP of 4.38, 8 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-propanoylphenoxy)hexanenitrile is sourced from PubChem (CID 106710594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).