2-butyl-2-methyloctanenitrile

C13H25N — CID 12859570

IUPAC2-butyl-2-methyloctanenitrile
SMILESCCCCCCC(C)(C#N)CCCC
InChIInChI=1S/C13H25N/c1-4-6-8-9-11-13(3,12-14)10-7-5-2/h4-11H2,1-3H3
InChIKeyBLFPCXXVMAPNCY-UHFFFAOYSA-N
MW195.35 g/mol
LogP4.68
Rot. Bonds8

About 2-butyl-2-methyloctanenitrile

2-butyl-2-methyloctanenitrile (PubChem CID 12859570) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 2-butyl-2-methyloctanenitrile.

Molecular Properties

Compound Name2-butyl-2-methyloctanenitrile
PubChem CID12859570
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name2-butyl-2-methyloctanenitrile
SMILESCCCCCCC(C)(C#N)CCCC
InChIInChI=1S/C13H25N/c1-4-6-8-9-11-13(3,12-14)10-7-5-2/h4-11H2,1-3H3
InChIKeyBLFPCXXVMAPNCY-UHFFFAOYSA-N
XLogP4.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-methyloctanenitrile?
The IUPAC name of 2-butyl-2-methyloctanenitrile (CID 12859570) is 2-butyl-2-methyloctanenitrile.
What is the SMILES notation for 2-butyl-2-methyloctanenitrile?
The canonical SMILES for 2-butyl-2-methyloctanenitrile is CCCCCCC(C)(C#N)CCCC.
What is the InChIKey of 2-butyl-2-methyloctanenitrile?
The InChIKey is BLFPCXXVMAPNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-4-6-8-9-11-13(3,12-14)10-7-5-2/h4-11H2,1-3H3.
What are the key properties of 2-butyl-2-methyloctanenitrile?
2-butyl-2-methyloctanenitrile has a molecular weight of 195.35 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methyloctanenitrile is sourced from PubChem (CID 12859570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).