(2Z,4E)-6-methylhepta-2,4-dienenitrile

C8H11N — CID 102381166

IUPAC(2Z,4E)-6-methylhepta-2,4-dienenitrile
SMILESCC(C)/C=C/C=C\C#N
InChIInChI=1S/C8H11N/c1-8(2)6-4-3-5-7-9/h3-6,8H,1-2H3/b5-3-,6-4+
InChIKeyZIFQUIHLGBRZBM-CIIODKQPSA-N
MW121.18 g/mol
LogP2.28
Rot. Bonds2

About (2Z,4E)-6-methylhepta-2,4-dienenitrile

(2Z,4E)-6-methylhepta-2,4-dienenitrile (PubChem CID 102381166) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is (2Z,4E)-6-methylhepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-6-methylhepta-2,4-dienenitrile
PubChem CID102381166
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name(2Z,4E)-6-methylhepta-2,4-dienenitrile
SMILESCC(C)/C=C/C=C\C#N
InChIInChI=1S/C8H11N/c1-8(2)6-4-3-5-7-9/h3-6,8H,1-2H3/b5-3-,6-4+
InChIKeyZIFQUIHLGBRZBM-CIIODKQPSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,4E)-6-methylhepta-2,4-dienenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6-methylhepta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-6-methylhepta-2,4-dienenitrile (CID 102381166) is (2Z,4E)-6-methylhepta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-6-methylhepta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-6-methylhepta-2,4-dienenitrile is CC(C)/C=C/C=C\C#N.
What is the InChIKey of (2Z,4E)-6-methylhepta-2,4-dienenitrile?
The InChIKey is ZIFQUIHLGBRZBM-CIIODKQPSA-N. The full InChI is InChI=1S/C8H11N/c1-8(2)6-4-3-5-7-9/h3-6,8H,1-2H3/b5-3-,6-4+.
What are the key properties of (2Z,4E)-6-methylhepta-2,4-dienenitrile?
(2Z,4E)-6-methylhepta-2,4-dienenitrile has a molecular weight of 121.18 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-methylhepta-2,4-dienenitrile is sourced from PubChem (CID 102381166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).