5,5-dimethylhexanenitrile

C8H15N — CID 11073422

IUPAC5,5-dimethylhexanenitrile
SMILESCC(C)(C)CCCC#N
InChIInChI=1S/C8H15N/c1-8(2,3)6-4-5-7-9/h4-6H2,1-3H3
InChIKeyWVRLZGYZLCMBOU-UHFFFAOYSA-N
MW125.21 g/mol
LogP2.73
Rot. Bonds2

About 5,5-dimethylhexanenitrile

5,5-dimethylhexanenitrile (PubChem CID 11073422) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is 5,5-dimethylhexanenitrile.

Molecular Properties

Compound Name5,5-dimethylhexanenitrile
PubChem CID11073422
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC Name5,5-dimethylhexanenitrile
SMILESCC(C)(C)CCCC#N
InChIInChI=1S/C8H15N/c1-8(2,3)6-4-5-7-9/h4-6H2,1-3H3
InChIKeyWVRLZGYZLCMBOU-UHFFFAOYSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 52.73
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 5,5-dimethylhexanenitrile?
The IUPAC name of 5,5-dimethylhexanenitrile (CID 11073422) is 5,5-dimethylhexanenitrile.
What is the SMILES notation for 5,5-dimethylhexanenitrile?
The canonical SMILES for 5,5-dimethylhexanenitrile is CC(C)(C)CCCC#N.
What is the InChIKey of 5,5-dimethylhexanenitrile?
The InChIKey is WVRLZGYZLCMBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N/c1-8(2,3)6-4-5-7-9/h4-6H2,1-3H3.
What are the key properties of 5,5-dimethylhexanenitrile?
5,5-dimethylhexanenitrile has a molecular weight of 125.21 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexanenitrile is sourced from PubChem (CID 11073422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).