2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile

C18H24N2 — CID 5365856

IUPAC2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C(C#N)C#N
InChIInChI=1S/C18H24N2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18(13-19)14-20/h7,9,11-12H,5-6,8,10H2,1-4H3/b16-9+,17-11+
InChIKeyCDHUXVVTHQIUBV-BTMZFSHUSA-N
MW268.40 g/mol
LogP5.38
Rot. Bonds7

About 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile (PubChem CID 5365856) has the molecular formula C18H24N2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile
PubChem CID5365856
Molecular FormulaC18H24N2
Molecular Weight268.40 g/mol
Exact Mass268.19
IUPAC Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C(C#N)C#N
InChIInChI=1S/C18H24N2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18(13-19)14-20/h7,9,11-12H,5-6,8,10H2,1-4H3/b16-9+,17-11+
InChIKeyCDHUXVVTHQIUBV-BTMZFSHUSA-N
XLogP5.38
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.40
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile?
The IUPAC name of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile (CID 5365856) is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile?
The canonical SMILES for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C(C#N)C#N.
What is the InChIKey of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile?
The InChIKey is CDHUXVVTHQIUBV-BTMZFSHUSA-N. The full InChI is InChI=1S/C18H24N2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18(13-19)14-20/h7,9,11-12H,5-6,8,10H2,1-4H3/b16-9+,17-11+.
What are the key properties of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile?
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile has a molecular weight of 268.40 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]propanedinitrile is sourced from PubChem (CID 5365856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).