(2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile

C13H17N — CID 57391169

IUPAC(2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile
SMILESCCC/C=C/C/C=C/C=C/C=C/C#N
InChIInChI=1S/C13H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h4-5,7-12H,2-3,6H2,1H3/b5-4+,8-7+,10-9+,12-11+
InChIKeyYSWIUZAZWHXNBC-YLEPRARLSA-N
MW187.29 g/mol
LogP3.92
Rot. Bonds6

About (2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile

(2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile (PubChem CID 57391169) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile.

Molecular Properties

Compound Name(2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile
PubChem CID57391169
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile
SMILESCCC/C=C/C/C=C/C=C/C=C/C#N
InChIInChI=1S/C13H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h4-5,7-12H,2-3,6H2,1H3/b5-4+,8-7+,10-9+,12-11+
InChIKeyYSWIUZAZWHXNBC-YLEPRARLSA-N
XLogP3.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile 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 (2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile?
The IUPAC name of (2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile (CID 57391169) is (2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile.
What is the SMILES notation for (2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile?
The canonical SMILES for (2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile is CCC/C=C/C/C=C/C=C/C=C/C#N.
What is the InChIKey of (2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile?
The InChIKey is YSWIUZAZWHXNBC-YLEPRARLSA-N. The full InChI is InChI=1S/C13H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h4-5,7-12H,2-3,6H2,1H3/b5-4+,8-7+,10-9+,12-11+.
What are the key properties of (2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile?
(2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile has a molecular weight of 187.29 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,9E)-trideca-2,4,6,9-tetraenenitrile is sourced from PubChem (CID 57391169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).