2,3,3,4,4-pentamethylhexanenitrile

C11H21N — CID 152991691

IUPAC2,3,3,4,4-pentamethylhexanenitrile
SMILESCCC(C)(C)C(C)(C)C(C)C#N
InChIInChI=1S/C11H21N/c1-7-10(3,4)11(5,6)9(2)8-12/h9H,7H2,1-6H3
InChIKeyUWKDXQGUAZBNHU-UHFFFAOYSA-N
MW167.30 g/mol
LogP3.61
Rot. Bonds3

About 2,3,3,4,4-pentamethylhexanenitrile

2,3,3,4,4-pentamethylhexanenitrile (PubChem CID 152991691) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 2,3,3,4,4-pentamethylhexanenitrile.

Molecular Properties

Compound Name2,3,3,4,4-pentamethylhexanenitrile
PubChem CID152991691
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name2,3,3,4,4-pentamethylhexanenitrile
SMILESCCC(C)(C)C(C)(C)C(C)C#N
InChIInChI=1S/C11H21N/c1-7-10(3,4)11(5,6)9(2)8-12/h9H,7H2,1-6H3
InChIKeyUWKDXQGUAZBNHU-UHFFFAOYSA-N
XLogP3.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4-pentamethylhexanenitrile?
The IUPAC name of 2,3,3,4,4-pentamethylhexanenitrile (CID 152991691) is 2,3,3,4,4-pentamethylhexanenitrile.
What is the SMILES notation for 2,3,3,4,4-pentamethylhexanenitrile?
The canonical SMILES for 2,3,3,4,4-pentamethylhexanenitrile is CCC(C)(C)C(C)(C)C(C)C#N.
What is the InChIKey of 2,3,3,4,4-pentamethylhexanenitrile?
The InChIKey is UWKDXQGUAZBNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-7-10(3,4)11(5,6)9(2)8-12/h9H,7H2,1-6H3.
What are the key properties of 2,3,3,4,4-pentamethylhexanenitrile?
2,3,3,4,4-pentamethylhexanenitrile has a molecular weight of 167.30 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4-pentamethylhexanenitrile is sourced from PubChem (CID 152991691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).