2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile

C13H16N2 — CID 21159982

IUPAC2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile
SMILESCC(C)=CCC/C(C)=C\C=C(C#N)C#N
InChIInChI=1S/C13H16N2/c1-11(2)5-4-6-12(3)7-8-13(9-14)10-15/h5,7-8H,4,6H2,1-3H3/b12-7-
InChIKeyZUJSNEUIQOHGIK-GHXNOFRVSA-N
MW200.28 g/mol
LogP3.65
Rot. Bonds4

About 2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile

2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile (PubChem CID 21159982) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile
PubChem CID21159982
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile
SMILESCC(C)=CCC/C(C)=C\C=C(C#N)C#N
InChIInChI=1S/C13H16N2/c1-11(2)5-4-6-12(3)7-8-13(9-14)10-15/h5,7-8H,4,6H2,1-3H3/b12-7-
InChIKeyZUJSNEUIQOHGIK-GHXNOFRVSA-N
XLogP3.65
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(2Z,4E)-5,9-dimethyl-2-propan-2-yldeca-2,4,8-trienenitrile
CID 11830898
2-fluoro-5,9-dimethyldeca-2,4,8-triene
CID 73411750
(3E)-1,1-difluoro-4,8-dimethylnona-1,3,7-triene
CID 11148129
(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile
CID 10796920
2-[(5E)-6,10-dimethylundeca-5,9-dien-2-ylidene]propanedinitrile
CID 11053838
ethyl (2Z,4Z)-2-cyano-5,9-dimethyldeca-2,4,8-trienoate
CID 5357516
3,7-dimethylocta-2,6-dienal
CID 8843
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(6E)-2,6-dimethylocta-2,6-diene
CID 5365898
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile (CID 21159982) is 2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile is CC(C)=CCC/C(C)=C\C=C(C#N)C#N.
What is the InChIKey of 2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile?
The InChIKey is ZUJSNEUIQOHGIK-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H16N2/c1-11(2)5-4-6-12(3)7-8-13(9-14)10-15/h5,7-8H,4,6H2,1-3H3/b12-7-.
What are the key properties of 2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile?
2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile has a molecular weight of 200.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile is sourced from PubChem (CID 21159982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).