3-(2-ethyl-2-methyloctyl)benzonitrile

C18H27N — CID 135265138

IUPAC3-(2-ethyl-2-methyloctyl)benzonitrile
SMILESCCCCCCC(C)(CC)Cc1cccc(C#N)c1
InChIInChI=1S/C18H27N/c1-4-6-7-8-12-18(3,5-2)14-16-10-9-11-17(13-16)15-19/h9-11,13H,4-8,12,14H2,1-3H3
InChIKeyVHYXFEHDSCXUPE-UHFFFAOYSA-N
MW257.42 g/mol
LogP5.49
Rot. Bonds8

About 3-(2-ethyl-2-methyloctyl)benzonitrile

3-(2-ethyl-2-methyloctyl)benzonitrile (PubChem CID 135265138) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 3-(2-ethyl-2-methyloctyl)benzonitrile.

Molecular Properties

Compound Name3-(2-ethyl-2-methyloctyl)benzonitrile
PubChem CID135265138
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name3-(2-ethyl-2-methyloctyl)benzonitrile
SMILESCCCCCCC(C)(CC)Cc1cccc(C#N)c1
InChIInChI=1S/C18H27N/c1-4-6-7-8-12-18(3,5-2)14-16-10-9-11-17(13-16)15-19/h9-11,13H,4-8,12,14H2,1-3H3
InChIKeyVHYXFEHDSCXUPE-UHFFFAOYSA-N
XLogP5.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
3-propylbenzonitrile
CID 18415311
3-(2-cyano-2-ethylbutyl)benzonitrile
CID 82111107
3-(2,2-dimethylheptylamino)benzonitrile
CID 102816906
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-(pentylsulfinylmethyl)benzonitrile
CID 103912051
3-[(octan-2-ylamino)methyl]benzonitrile
CID 43230027
3-methylbut-1-ene;3-propylbenzonitrile
CID 164902179
3-(2,2-dimethylpropyl)benzonitrile;1-(2,2-dimethylpropyl)-4-ethynylbenzene
CID 162101040
3-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]benzonitrile
CID 70998788
4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile
CID 91884767
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-methyloctyl)benzonitrile?
The IUPAC name of 3-(2-ethyl-2-methyloctyl)benzonitrile (CID 135265138) is 3-(2-ethyl-2-methyloctyl)benzonitrile.
What is the SMILES notation for 3-(2-ethyl-2-methyloctyl)benzonitrile?
The canonical SMILES for 3-(2-ethyl-2-methyloctyl)benzonitrile is CCCCCCC(C)(CC)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(2-ethyl-2-methyloctyl)benzonitrile?
The InChIKey is VHYXFEHDSCXUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-4-6-7-8-12-18(3,5-2)14-16-10-9-11-17(13-16)15-19/h9-11,13H,4-8,12,14H2,1-3H3.
What are the key properties of 3-(2-ethyl-2-methyloctyl)benzonitrile?
3-(2-ethyl-2-methyloctyl)benzonitrile has a molecular weight of 257.42 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-methyloctyl)benzonitrile is sourced from PubChem (CID 135265138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).