4-(3-methyloctyl)benzonitrile

C16H23N — CID 142102737

IUPAC4-(3-methyloctyl)benzonitrile
SMILESCCCCCC(C)CCc1ccc(C#N)cc1
InChIInChI=1S/C16H23N/c1-3-4-5-6-14(2)7-8-15-9-11-16(13-17)12-10-15/h9-12,14H,3-8H2,1-2H3
InChIKeyLNWGXFUJKLOJPL-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.71
Rot. Bonds7

About 4-(3-methyloctyl)benzonitrile

4-(3-methyloctyl)benzonitrile (PubChem CID 142102737) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 4-(3-methyloctyl)benzonitrile.

Molecular Properties

Compound Name4-(3-methyloctyl)benzonitrile
PubChem CID142102737
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name4-(3-methyloctyl)benzonitrile
SMILESCCCCCC(C)CCc1ccc(C#N)cc1
InChIInChI=1S/C16H23N/c1-3-4-5-6-14(2)7-8-15-9-11-16(13-17)12-10-15/h9-12,14H,3-8H2,1-2H3
InChIKeyLNWGXFUJKLOJPL-UHFFFAOYSA-N
XLogP4.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.71
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

4-heptylbenzonitrile
CID 575863
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
[4-(3-methylheptyl)phenyl] cyanate
CID 146172291
4-(3-hydroxybutyl)benzonitrile
CID 115110861
1-methyl-4-(4-methylnonyl)benzene
CID 59776274
2-(4-cyanophenyl)-N-heptan-2-ylacetamide
CID 62404717
4-(4-aminopentyl)benzonitrile
CID 83927457
4-dodecan-6-ylbenzonitrile
CID 143747223
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
4-[2-(sulfanylmethyl)tridecyl]benzonitrile
CID 21492436
4-(1-hydroxynonyl)benzonitrile
CID 115480852
1,4-bis[(3R)-3,7-dimethyloctyl]benzene
CID 94774977

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyloctyl)benzonitrile?
The IUPAC name of 4-(3-methyloctyl)benzonitrile (CID 142102737) is 4-(3-methyloctyl)benzonitrile.
What is the SMILES notation for 4-(3-methyloctyl)benzonitrile?
The canonical SMILES for 4-(3-methyloctyl)benzonitrile is CCCCCC(C)CCc1ccc(C#N)cc1.
What is the InChIKey of 4-(3-methyloctyl)benzonitrile?
The InChIKey is LNWGXFUJKLOJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-3-4-5-6-14(2)7-8-15-9-11-16(13-17)12-10-15/h9-12,14H,3-8H2,1-2H3.
What are the key properties of 4-(3-methyloctyl)benzonitrile?
4-(3-methyloctyl)benzonitrile has a molecular weight of 229.37 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyloctyl)benzonitrile is sourced from PubChem (CID 142102737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).