2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile

C16H23NO — CID 65257217

IUPAC2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
SMILESCc1cc(C)c(C)c(OCCCC(C)(C)C#N)c1
InChIInChI=1S/C16H23NO/c1-12-9-13(2)14(3)15(10-12)18-8-6-7-16(4,5)11-17/h9-10H,6-8H2,1-5H3
InChIKeyXYQDKUZISHFJOY-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.32
Rot. Bonds5

About 2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile

2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile (PubChem CID 65257217) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
PubChem CID65257217
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile
SMILESCc1cc(C)c(C)c(OCCCC(C)(C)C#N)c1
InChIInChI=1S/C16H23NO/c1-12-9-13(2)14(3)15(10-12)18-8-6-7-16(4,5)11-17/h9-10H,6-8H2,1-5H3
InChIKeyXYQDKUZISHFJOY-UHFFFAOYSA-N
XLogP4.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.32
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-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
CID 65255745
5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile
CID 103988316
tert-butyl-[2-(2,3,5-trimethylphenoxy)ethyl]azanium
CID 2262255
N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine
CID 63497364
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
6-(2,3,5-trimethylphenoxy)hexane-1-thiol
CID 2304768
6-[2-(1-hydroxyethyl)-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712974
6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712976
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
4-(4-cyano-4-methylpentoxy)-2,3-dimethylbenzenesulfonamide
CID 82913481
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile (CID 65257217) is 2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile is Cc1cc(C)c(C)c(OCCCC(C)(C)C#N)c1.
What is the InChIKey of 2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile?
The InChIKey is XYQDKUZISHFJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12-9-13(2)14(3)15(10-12)18-8-6-7-16(4,5)11-17/h9-10H,6-8H2,1-5H3.
What are the key properties of 2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile?
2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile has a molecular weight of 245.37 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2,3,5-trimethylphenoxy)pentanenitrile is sourced from PubChem (CID 65257217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).