2-docosyl-4,6-dimethylbenzonitrile

C31H53N — CID 170695843

IUPAC2-docosyl-4,6-dimethylbenzonitrile
SMILESCCCCCCCCCCCCCCCCCCCCCCc1cc(C)cc(C)c1C#N
InChIInChI=1S/C31H53N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-26-28(2)25-29(3)31(30)27-32/h25-26H,4-24H2,1-3H3
InChIKeyVHNFFZYEKTYOOQ-UHFFFAOYSA-N
MW439.77 g/mol
LogP10.54
Rot. Bonds21

About 2-docosyl-4,6-dimethylbenzonitrile

2-docosyl-4,6-dimethylbenzonitrile (PubChem CID 170695843) has the molecular formula C31H53N and a molecular weight of 439.77 g/mol. Its IUPAC name is 2-docosyl-4,6-dimethylbenzonitrile.

Molecular Properties

Compound Name2-docosyl-4,6-dimethylbenzonitrile
PubChem CID170695843
Molecular FormulaC31H53N
Molecular Weight439.77 g/mol
Exact Mass439.42
IUPAC Name2-docosyl-4,6-dimethylbenzonitrile
SMILESCCCCCCCCCCCCCCCCCCCCCCc1cc(C)cc(C)c1C#N
InChIInChI=1S/C31H53N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-26-28(2)25-29(3)31(30)27-32/h25-26H,4-24H2,1-3H3
InChIKeyVHNFFZYEKTYOOQ-UHFFFAOYSA-N
XLogP10.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 510.54
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

1-heptyl-2,3,5-trimethylbenzene
CID 90943000
diiodovanadium;2,6-dimethyl-4-pentylbenzonitrile
CID 160582477
1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene
CID 11109766
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
4-amino-2-methyl-6-propylbenzonitrile
CID 134540319
2,4-dimethyl-6-octylbenzoic acid
CID 19963890
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 3293989
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197

Frequently Asked Questions

What is the IUPAC name of 2-docosyl-4,6-dimethylbenzonitrile?
The IUPAC name of 2-docosyl-4,6-dimethylbenzonitrile (CID 170695843) is 2-docosyl-4,6-dimethylbenzonitrile.
What is the SMILES notation for 2-docosyl-4,6-dimethylbenzonitrile?
The canonical SMILES for 2-docosyl-4,6-dimethylbenzonitrile is CCCCCCCCCCCCCCCCCCCCCCc1cc(C)cc(C)c1C#N.
What is the InChIKey of 2-docosyl-4,6-dimethylbenzonitrile?
The InChIKey is VHNFFZYEKTYOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-26-28(2)25-29(3)31(30)27-32/h25-26H,4-24H2,1-3H3.
What are the key properties of 2-docosyl-4,6-dimethylbenzonitrile?
2-docosyl-4,6-dimethylbenzonitrile has a molecular weight of 439.77 g/mol, XLogP of 10.54, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docosyl-4,6-dimethylbenzonitrile is sourced from PubChem (CID 170695843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).