(2Z,4E)-octa-2,4-dienenitrile

C8H11N — CID 13003675

IUPAC(2Z,4E)-octa-2,4-dienenitrile
SMILESCCC/C=C/C=C\C#N
InChIInChI=1S/C8H11N/c1-2-3-4-5-6-7-8-9/h4-7H,2-3H2,1H3/b5-4+,7-6-
InChIKeyLINGTGQSKSNUOB-DEQVHDEQSA-N
MW121.18 g/mol
LogP2.42
Rot. Bonds3

About (2Z,4E)-octa-2,4-dienenitrile

(2Z,4E)-octa-2,4-dienenitrile (PubChem CID 13003675) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is (2Z,4E)-octa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-octa-2,4-dienenitrile
PubChem CID13003675
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name(2Z,4E)-octa-2,4-dienenitrile
SMILESCCC/C=C/C=C\C#N
InChIInChI=1S/C8H11N/c1-2-3-4-5-6-7-8-9/h4-7H,2-3H2,1H3/b5-4+,7-6-
InChIKeyLINGTGQSKSNUOB-DEQVHDEQSA-N
XLogP2.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.42
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-octa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-octa-2,4-dienenitrile (CID 13003675) is (2Z,4E)-octa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-octa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-octa-2,4-dienenitrile is CCC/C=C/C=C\C#N.
What is the InChIKey of (2Z,4E)-octa-2,4-dienenitrile?
The InChIKey is LINGTGQSKSNUOB-DEQVHDEQSA-N. The full InChI is InChI=1S/C8H11N/c1-2-3-4-5-6-7-8-9/h4-7H,2-3H2,1H3/b5-4+,7-6-.
What are the key properties of (2Z,4E)-octa-2,4-dienenitrile?
(2Z,4E)-octa-2,4-dienenitrile has a molecular weight of 121.18 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-octa-2,4-dienenitrile is sourced from PubChem (CID 13003675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).