2-tert-butyl-4,4-dimethylpent-2-enenitrile

C11H19N — CID 2729044

IUPAC2-tert-butyl-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C=C(C#N)C(C)(C)C
InChIInChI=1S/C11H19N/c1-10(2,3)7-9(8-12)11(4,5)6/h7H,1-6H3
InChIKeyZMWHNEXFPSOEBD-UHFFFAOYSA-N
MW165.28 g/mol
LogP3.53
Rot. Bonds

About 2-tert-butyl-4,4-dimethylpent-2-enenitrile

2-tert-butyl-4,4-dimethylpent-2-enenitrile (PubChem CID 2729044) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 2-tert-butyl-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name2-tert-butyl-4,4-dimethylpent-2-enenitrile
PubChem CID2729044
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name2-tert-butyl-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C=C(C#N)C(C)(C)C
InChIInChI=1S/C11H19N/c1-10(2,3)7-9(8-12)11(4,5)6/h7H,1-6H3
InChIKeyZMWHNEXFPSOEBD-UHFFFAOYSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4-dimethylpent-2-enenitrile?
The IUPAC name of 2-tert-butyl-4,4-dimethylpent-2-enenitrile (CID 2729044) is 2-tert-butyl-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for 2-tert-butyl-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for 2-tert-butyl-4,4-dimethylpent-2-enenitrile is CC(C)(C)C=C(C#N)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4,4-dimethylpent-2-enenitrile?
The InChIKey is ZMWHNEXFPSOEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-10(2,3)7-9(8-12)11(4,5)6/h7H,1-6H3.
What are the key properties of 2-tert-butyl-4,4-dimethylpent-2-enenitrile?
2-tert-butyl-4,4-dimethylpent-2-enenitrile has a molecular weight of 165.28 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 2729044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).