(E)-2,2-dimethylhex-4-enenitrile

C8H13N — CID 13087936

IUPAC(E)-2,2-dimethylhex-4-enenitrile
SMILESC/C=C/CC(C)(C)C#N
InChIInChI=1S/C8H13N/c1-4-5-6-8(2,3)7-9/h4-5H,6H2,1-3H3/b5-4+
InChIKeyVPVPGBLFNPCLOY-SNAWJCMRSA-N
MW123.20 g/mol
LogP2.50
Rot. Bonds2

About (E)-2,2-dimethylhex-4-enenitrile

(E)-2,2-dimethylhex-4-enenitrile (PubChem CID 13087936) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (E)-2,2-dimethylhex-4-enenitrile.

Molecular Properties

Compound Name(E)-2,2-dimethylhex-4-enenitrile
PubChem CID13087936
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(E)-2,2-dimethylhex-4-enenitrile
SMILESC/C=C/CC(C)(C)C#N
InChIInChI=1S/C8H13N/c1-4-5-6-8(2,3)7-9/h4-5H,6H2,1-3H3/b5-4+
InChIKeyVPVPGBLFNPCLOY-SNAWJCMRSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-2,2-dimethylhex-4-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Pentenenitrile, 2,2-diethyl-
CID 101020
4,8-Decadienenitrile, 2,2,5,9-tetramethyl-
CID 94008
4-Hexenenitrile, 2-ethenyl-2,5-dimethyl-
CID 3024858
2,2-Dimethylpent-4-enenitrile
CID 264216
2,2,5-Trimethylhex-4-enenitrile
CID 13283416
(Z)-oct-5-enenitrile
CID 15824509
2,5-Dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile
CID 549710
2,2-Dimethylhex-5-enenitrile
CID 13087938
(2e)-1-Cyano-4,4-dimethyl-2-pentene
CID 638379
1-Methylbenzonitrile
CID 12842452
1-Methylcyclohexa-2,5-diene-1-carbonitrile
CID 13683251
(E)-2-ethylpent-3-enenitrile
CID 15921160

Frequently Asked Questions

What is the IUPAC name of (E)-2,2-dimethylhex-4-enenitrile?
The IUPAC name of (E)-2,2-dimethylhex-4-enenitrile (CID 13087936) is (E)-2,2-dimethylhex-4-enenitrile.
What is the SMILES notation for (E)-2,2-dimethylhex-4-enenitrile?
The canonical SMILES for (E)-2,2-dimethylhex-4-enenitrile is C/C=C/CC(C)(C)C#N.
What is the InChIKey of (E)-2,2-dimethylhex-4-enenitrile?
The InChIKey is VPVPGBLFNPCLOY-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13N/c1-4-5-6-8(2,3)7-9/h4-5H,6H2,1-3H3/b5-4+.
What are the key properties of (E)-2,2-dimethylhex-4-enenitrile?
(E)-2,2-dimethylhex-4-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethylhex-4-enenitrile is sourced from PubChem (CID 13087936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).