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

C8H9N — CID 22169309

IUPAC(2Z,4E)-2-methylhepta-2,4,6-trienenitrile
SMILESC=C/C=C/C=C(/C)C#N
InChIInChI=1S/C8H9N/c1-3-4-5-6-8(2)7-9/h3-6H,1H2,2H3/b5-4+,8-6-
InChIKeyKZIBRKIPMKSNLG-LMJRQTCTSA-N
MW119.17 g/mol
LogP2.20
Rot. Bonds2

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

(2Z,4E)-2-methylhepta-2,4,6-trienenitrile (PubChem CID 22169309) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is (2Z,4E)-2-methylhepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-methylhepta-2,4,6-trienenitrile
PubChem CID22169309
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name(2Z,4E)-2-methylhepta-2,4,6-trienenitrile
SMILESC=C/C=C/C=C(/C)C#N
InChIInChI=1S/C8H9N/c1-3-4-5-6-8(2)7-9/h3-6H,1H2,2H3/b5-4+,8-6-
InChIKeyKZIBRKIPMKSNLG-LMJRQTCTSA-N
XLogP2.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 52.20
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)-2-methylhepta-2,4,6-trienenitrile?
The IUPAC name of (2Z,4E)-2-methylhepta-2,4,6-trienenitrile (CID 22169309) is (2Z,4E)-2-methylhepta-2,4,6-trienenitrile.
What is the SMILES notation for (2Z,4E)-2-methylhepta-2,4,6-trienenitrile?
The canonical SMILES for (2Z,4E)-2-methylhepta-2,4,6-trienenitrile is C=C/C=C/C=C(/C)C#N.
What is the InChIKey of (2Z,4E)-2-methylhepta-2,4,6-trienenitrile?
The InChIKey is KZIBRKIPMKSNLG-LMJRQTCTSA-N. The full InChI is InChI=1S/C8H9N/c1-3-4-5-6-8(2)7-9/h3-6H,1H2,2H3/b5-4+,8-6-.
What are the key properties of (2Z,4E)-2-methylhepta-2,4,6-trienenitrile?
(2Z,4E)-2-methylhepta-2,4,6-trienenitrile has a molecular weight of 119.17 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-methylhepta-2,4,6-trienenitrile is sourced from PubChem (CID 22169309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).